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
19.1 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.62, Jaccard 0.42
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
52% of hydrophobic surface appears solvent-exposed (12/23 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 (-0.741 kcal/mol/HA)
✓ Good fit quality (FQ -7.22)
✓ Good H-bonds (3 bonds)
✓ Deep burial (70% SASA buried)
✓ Lipophilic contacts well-matched (76%)
✗ Moderate strain (19.1 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-22.960
kcal/mol
LE
-0.741
kcal/mol/HA
Fit Quality
-7.22
FQ (Leeson)
HAC
31
heavy atoms
MW
438
Da
LogP
3.01
cLogP
Final rank
2.9938
rank score
Inter norm
-0.752
normalised
Contacts
14
H-bonds 4
Interaction summary
HBA 3
HY 5
PI 0
CLASH 3
Interaction summary
HBA 3
HY 5
PI 0
CLASH 3
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 9IFF | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA209
ARG74
ASN208
GLY214
GLY215
GLY85
LEU73
LYS211
MET70
PHE83
PRO212
PRO213
VAL88
| ||
| Current overlap | 8 | Native recall | 0.62 |
| Jaccard | 0.42 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
489 residues
| Protein target | T15 | Atoms | 7420 |
|---|---|---|---|
| Residues | 489 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 460 | 2.3029903446472857 | -1.00155 | -32.0799 | 2 | 18 | 0 | 0.00 | - | - | no | Open |
| 523 | 2.993847867965556 | -0.752109 | -22.9605 | 4 | 14 | 8 | 0.62 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.960kcal/mol
Ligand efficiency (LE)
-0.7407kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.216
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
437.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.01
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.09kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
89.13kcal/mol
Minimised FF energy
70.04kcal/mol
SASA & burial
✓ computed
SASA (unbound)
698.2Ų
Total solvent-accessible surface area of free ligand
BSA total
488.5Ų
Buried surface area upon binding
BSA apolar
372.8Ų
Hydrophobic contacts buried
BSA polar
115.6Ų
Polar contacts buried
Fraction buried
70.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
76.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2985.8Ų
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
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1568.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)