Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native mixed
SASA done
Strain ΔE
11.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.40, Jaccard 0.30, H-bond role recall 0.40
Reason: no major geometry red flags detected
2 protein-contact clashes
39% of hydrophobic surface appears solvent-exposed (7/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.989 kcal/mol/HA)
✓ Good fit quality (FQ -8.86)
✓ Good H-bonds (5 bonds)
✓ Deep burial (73% SASA buried)
✓ Lipophilic contacts well-matched (81%)
✗ Moderate strain (11.8 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (10)
Score
-23.727
kcal/mol
LE
-0.989
kcal/mol/HA
Fit Quality
-8.86
FQ (Leeson)
HAC
24
heavy atoms
MW
317
Da
LogP
2.91
cLogP
Interaction summary
HB 5
HY 8
PI 0
CLASH 2
⚠ Exposure 38%
Interaction summary
HB 5
HY 8
PI 0
CLASH 2
⚠ Exposure 38%
Partial hydrophobic solvent exposure
39% of hydrophobic surface appears solvent-exposed (7/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 18
Buried (contacted) 11
Exposed 7
LogP 2.91
H-bonds 5
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 2.999 | Score | -23.727 |
|---|---|---|---|
| Inter norm | -0.939 | Intra norm | -0.049 |
| Top1000 | no | Excluded | no |
| Contacts | 11 | H-bonds | 5 |
| Artifact reason | geometry warning; 10 clashes; 2 protein clashes | ||
| Residues |
ALA334
ARG337
ASP243
ASP385
GLU384
LEU339
MET386
PHE383
THR241
VAL335
VAL336
| ||
Protein summary
398 residues
| Protein target | T14 | Atoms | 6140 |
|---|---|---|---|
| Residues | 398 | Chains | 1 |
| Residue summary | VAL:592; LEU:513; LYS:484; ARG:432; PHE:420; ILE:418; ASP:349; THR:322; TYR:315; PRO:308; GLU:301; ALA:290; SER:253; GLY:217; ASN:210; GLN:170 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:ORX602
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 1NJJ | Contacts | 15 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG22
ARG242
ARG337
ARG342
ASP243
ASP385
GLN341
GLU384
LEU25
LEU339
LEU382
PRO340
PRO344
SER282
THR241
| ||
| Current overlap | 6 | Native recall | 0.40 |
| Jaccard | 0.30 | RMSD | - |
| HB strict | 2 | Strict recall | 0.33 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 3 | HB residue recall | 0.60 |
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 68 | 0.22469296612191395 | -1.08856 | -29.1854 | 0 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 160 | 1.5726024064427766 | -1.07565 | -24.9848 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 94 | 1.617507251105285 | -1.11825 | -28.0849 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 99 | 1.9802018660741005 | -1.17618 | -31.881 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 159 | 2.998706388267544 | -0.939156 | -23.7265 | 5 | 11 | 6 | 0.40 | 0.40 | - | no | Current |
| 71 | 4.1924342857793775 | -1.13563 | -25.7063 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.727kcal/mol
Ligand efficiency (LE)
-0.9886kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.860
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
317.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.91
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
11.81kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
111.60kcal/mol
Minimised FF energy
99.79kcal/mol
SASA & burial
✓ computed
SASA (unbound)
543.5Ų
Total solvent-accessible surface area of free ligand
BSA total
399.1Ų
Buried surface area upon binding
BSA apolar
324.8Ų
Hydrophobic contacts buried
BSA polar
74.4Ų
Polar contacts buried
Fraction buried
73.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
81.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2415.2Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA
3349.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1402.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)