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 high
Native strong
SASA done
Strain ΔE
22.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.72, Jaccard 0.72, H-bond role recall 0.20
Reason: no major geometry red flags detected
2 protein-contact clashes
35% of hydrophobic surface appears solvent-exposed (11/31 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 (-0.705 kcal/mol/HA)
✓ Good fit quality (FQ -7.16)
✓ Good H-bonds (4 bonds)
✓ Good burial (63% SASA buried)
✓ Lipophilic contacts well-matched (95%)
✗ High strain energy (22.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-25.361
kcal/mol
LE
-0.705
kcal/mol/HA
Fit Quality
-7.16
FQ (Leeson)
HAC
36
heavy atoms
MW
490
Da
LogP
4.72
cLogP
Interaction summary
HB 4
HY 23
PI 5
CLASH 2
⚠ Exposure 35%
Interaction summary
HB 4
HY 23
PI 5
CLASH 2
⚠ Exposure 35%
Partial hydrophobic solvent exposure
35% of hydrophobic surface appears solvent-exposed (11/31 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 31
Buried (contacted) 20
Exposed 11
LogP 4.72
H-bonds 4
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (4/6 atoms exposed)aliphatic chain/group (3 atoms exposed)
| Final rank | 2.286 | Score | -25.361 |
|---|---|---|---|
| Inter norm | -0.681 | Intra norm | -0.024 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 4 |
| Artifact reason | geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 21.2 | ||
| Residues |
ASN193
GLU192
GLY191
HIS144
HIS222
LEU194
PHE189
PHE190
PHE74
PRO223
THR71
VAL188
VAL221
| ||
Protein summary
287 residues
| Protein target | T11 | Atoms | 4391 |
|---|---|---|---|
| Residues | 287 | Chains | 1 |
| Residue summary | LEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5OL0 | Contacts | 18 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASN193
GLN220
GLU192
GLY191
HIS144
HIS222
ILE126
LEU194
LEU226
PHE189
PHE190
PHE199
PHE74
PRO223
THR71
VAL187
VAL188
VAL221
| ||
| Current overlap | 13 | Native recall | 0.72 |
| Jaccard | 0.72 | RMSD | - |
| HB strict | 1 | Strict recall | 0.20 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.25 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 79 | 1.109233937225041 | -0.77582 | -29.4513 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 99 | 2.2844844413498375 | -0.677487 | -25.3613 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 86 | 2.285619033236407 | -0.680581 | -25.3614 | 4 | 13 | 13 | 0.72 | 0.20 | - | no | Current |
| 111 | 2.5096473383532834 | -0.718329 | -22.3864 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 121 | 2.9327648682862955 | -0.610939 | -21.4979 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 85 | 3.3388170544119062 | -0.601922 | -22.1846 | 3 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 69 | 3.4535609097157534 | -0.704469 | -26.6729 | 4 | 18 | 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
-25.361kcal/mol
Ligand efficiency (LE)
-0.7045kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.160
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
489.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.72
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.21kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
93.41kcal/mol
Minimised FF energy
71.20kcal/mol
SASA & burial
✓ computed
SASA (unbound)
805.0Ų
Total solvent-accessible surface area of free ligand
BSA total
508.6Ų
Buried surface area upon binding
BSA apolar
481.1Ų
Hydrophobic contacts buried
BSA polar
27.5Ų
Polar contacts buried
Fraction buried
63.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
94.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2174.3Ų
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
2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
953.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)