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
21.2 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.94, Jaccard 0.89, H-bond role recall 0.27
Reason: 7 internal clashes
7 protein-contact clashes
7 intramolecular 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 (-0.832 kcal/mol/HA)
✓ Good fit quality (FQ -7.45)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (77% SASA buried)
✓ Lipophilic contacts well-matched (92%)
✗ High strain energy (21.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-19.961
kcal/mol
LE
-0.832
kcal/mol/HA
Fit Quality
-7.45
FQ (Leeson)
HAC
24
heavy atoms
MW
319
Da
LogP
3.68
cLogP
Interaction summary
HB 10
HY 6
PI 2
CLASH 7
⚠ Exposure 42%
Interaction summary
HB 10
HY 6
PI 2
CLASH 7
⚠ Exposure 42%
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
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 3.68
H-bonds 10
Exposed fragments:
phenyl (3/5 atoms exposed)phenyl (3/3 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 2.765 | Score | -19.961 |
|---|---|---|---|
| Inter norm | -0.997 | Intra norm | 0.165 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 10 |
| Artifact reason | geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 21.2 | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
SER46
THR74
TYR49
| ||
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 | 0.89 | RMSD | - |
| HB strict | 4 | Strict recall | 0.31 |
| HB same residue+role | 3 | HB role recall | 0.27 |
| HB same residue | 3 | HB residue recall | 0.27 |
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 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 75 | 2.7647148221547324 | -0.996669 | -19.9606 | 10 | 17 | 16 | 0.94 | 0.27 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-19.961kcal/mol
Ligand efficiency (LE)
-0.8317kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.454
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
319.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.68
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.20kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
11.30kcal/mol
Minimised FF energy
-9.90kcal/mol
SASA & burial
✓ computed
SASA (unbound)
596.4Ų
Total solvent-accessible surface area of free ligand
BSA total
459.9Ų
Buried surface area upon binding
BSA apolar
422.2Ų
Hydrophobic contacts buried
BSA polar
37.8Ų
Polar contacts buried
Fraction buried
77.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
91.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2318.0Ų
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
658.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)