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 medium
Native strong
SASA done
Strain ΔE
26.7 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.60, Jaccard 0.47, H-bond role recall 0.60
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
54% of hydrophobic surface appears solvent-exposed (7/13 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 (-0.986 kcal/mol/HA)
✓ Good fit quality (FQ -8.41)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (75%)
✗ High strain energy (26.7 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (10)
Score
-20.707
kcal/mol
LE
-0.986
kcal/mol/HA
Fit Quality
-8.41
FQ (Leeson)
HAC
21
heavy atoms
MW
283
Da
LogP
1.46
cLogP
Interaction summary
HB 10
HY 2
PI 0
CLASH 4
⚠ Exposure 53%
Interaction summary
HB 10
HY 2
PI 0
CLASH 4
⚠ Exposure 53%
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
Partial hydrophobic solvent exposure
54% of hydrophobic surface appears solvent-exposed (7/13 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 13
Buried (contacted) 6
Exposed 7
LogP 1.46
H-bonds 10
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 4.047 | Score | -20.707 |
|---|---|---|---|
| Inter norm | -1.109 | Intra norm | 0.123 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 10 |
| Artifact reason | geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 26.7 | ||
| Residues |
ARG242
ARG337
ASP243
ASP385
GLU384
LEU339
LEU382
MET386
PHE383
PRO338
SER282
THR241
VAL336
| ||
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 | 9 | Native recall | 0.60 |
| Jaccard | 0.47 | RMSD | - |
| HB strict | 2 | Strict recall | 0.33 |
| HB same residue+role | 3 | HB role recall | 0.60 |
| HB same residue | 3 | HB residue recall | 0.60 |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 328 | 0.19707021139489783 | -1.49325 | -29.8244 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 353 | 0.5490560060659071 | -1.55331 | -25.1018 | 10 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 365 | 1.6482397885984788 | -1.213 | -16.5073 | 4 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 356 | 4.046945760056431 | -1.10884 | -20.7068 | 10 | 13 | 9 | 0.60 | 0.60 | - | no | Current |
| 366 | 4.38677596477459 | -1.27472 | -23.3387 | 13 | 15 | 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
-20.707kcal/mol
Ligand efficiency (LE)
-0.9860kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.411
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
283.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.46
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
26.71kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
101.02kcal/mol
Minimised FF energy
74.31kcal/mol
SASA & burial
✓ computed
SASA (unbound)
520.4Ų
Total solvent-accessible surface area of free ligand
BSA total
407.4Ų
Buried surface area upon binding
BSA apolar
306.0Ų
Hydrophobic contacts buried
BSA polar
101.3Ų
Polar contacts buried
Fraction buried
78.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
75.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2376.6Ų
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
1387.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)