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
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
22.9 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.94, Jaccard 0.94, H-bond role recall 0.45
Reason: 7 internal clashes
7 protein-contact clashes
7 intramolecular clashes
44% of hydrophobic surface appears solvent-exposed (7/16 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 (-0.846 kcal/mol/HA)
✓ Good fit quality (FQ -7.21)
✓ Strong H-bond network (13 bonds)
✓ Deep burial (81% SASA buried)
✓ Lipophilic contacts well-matched (72%)
✗ High strain energy (22.9 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-17.757
kcal/mol
LE
-0.846
kcal/mol/HA
Fit Quality
-7.21
FQ (Leeson)
HAC
21
heavy atoms
MW
281
Da
LogP
2.75
cLogP
Interaction summary
HB 13
HY 6
PI 1
CLASH 7
⚠ Exposure 43%
Interaction summary
HB 13
HY 6
PI 1
CLASH 7
⚠ Exposure 43%
Partial hydrophobic solvent exposure
44% of hydrophobic surface appears solvent-exposed (7/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 16
Buried (contacted) 9
Exposed 7
LogP 2.75
H-bonds 13
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 3.431 | Score | -17.757 |
|---|---|---|---|
| Inter norm | -1.198 | Intra norm | 0.353 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 13 |
| Artifact reason | geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 22.9 | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
THR74
TYR49
| ||
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
| Current overlap | 16 | Native recall | 0.94 |
| Jaccard | 0.94 | RMSD | - |
| HB strict | 6 | Strict recall | 0.46 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| HB same residue | 9 | HB residue recall | 0.82 |
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 144 | 3.4312350232247195 | -1.19825 | -17.7572 | 13 | 16 | 16 | 0.94 | 0.45 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-17.757kcal/mol
Ligand efficiency (LE)
-0.8456kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.213
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
281.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.75
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
91.99kcal/mol
Minimised FF energy
69.10kcal/mol
SASA & burial
✓ computed
SASA (unbound)
509.8Ų
Total solvent-accessible surface area of free ligand
BSA total
415.1Ų
Buried surface area upon binding
BSA apolar
298.9Ų
Hydrophobic contacts buried
BSA polar
116.2Ų
Polar contacts buried
Fraction buried
81.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
72.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2146.1Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
660.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)