Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
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
13.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.33, Jaccard 0.22, H-bond role recall 0.20
Reason: no major geometry red flags detected
1 protein-contact clashes
42% of hydrophobic surface appears solvent-exposed (8/19 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 (-0.835 kcal/mol/HA)
✓ Good fit quality (FQ -7.59)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (75% SASA buried)
✓ Lipophilic contacts well-matched (76%)
✗ Moderate strain (13.0 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (12)
Score
-20.877
kcal/mol
LE
-0.835
kcal/mol/HA
Fit Quality
-7.59
FQ (Leeson)
HAC
25
heavy atoms
MW
329
Da
LogP
3.72
cLogP
Interaction summary
HB 8
HY 8
PI 0
CLASH 1
⚠ Exposure 42%
Interaction summary
HB 8
HY 8
PI 0
CLASH 1
⚠ Exposure 42%
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
42% of hydrophobic surface appears solvent-exposed (8/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 19
Buried (contacted) 11
Exposed 8
LogP 3.72
H-bonds 8
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 3.456 | Score | -20.877 |
|---|---|---|---|
| Inter norm | -0.885 | Intra norm | 0.050 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 8 |
| Artifact reason | geometry warning; 12 clashes; 2 protein clashes | ||
| Residues |
ARG22
ARG342
ASN20
ASP44
CYS26
GLN341
GLU343
LEU25
LEU382
SER410
THR21
THR285
VAL408
| ||
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 | 5 | Native recall | 0.33 |
| Jaccard | 0.22 | RMSD | - |
| HB strict | 1 | Strict recall | 0.17 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.20 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 94 | 3.1310999416635887 | -0.945983 | -21.2095 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 128 | 3.4562687751607286 | -0.884736 | -20.8772 | 8 | 13 | 5 | 0.33 | 0.20 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.877kcal/mol
Ligand efficiency (LE)
-0.8351kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.592
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
329.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.72
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.04kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-33.05kcal/mol
Minimised FF energy
-46.08kcal/mol
SASA & burial
✓ computed
SASA (unbound)
609.9Ų
Total solvent-accessible surface area of free ligand
BSA total
455.4Ų
Buried surface area upon binding
BSA apolar
344.1Ų
Hydrophobic contacts buried
BSA polar
111.3Ų
Polar contacts buried
Fraction buried
74.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
75.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2449.3Ų
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
1391.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)