FAIRMol

5OL0

Pose ID 7452 Compound 3837

DB SELECTIONDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T11
L. infantum SIR2 L. infantum
Ligand 5OL0

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding weak Geometry low Native strong SASA done
Strain ΔE
181.9 kcal/mol
Protein clashes
0
Internal clashes
0
Native overlap
contact recall 1.00, Jaccard 1.00, H-bond role recall 1.00
Burial
52%
Hydrophobic fit
75%
Reason: strain 181.9 kcal/mol
strain ΔE 181.9 kcal/mol 75% of hydrophobic surface is solvent-exposed (30/40 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Good H-bonds (5 bonds) ✓ Good burial (52% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ Extreme strain energy (181.9 kcal/mol)
HAC
58
heavy atoms
MW
828
Da
LogP
-0.10
cLogP
Strain ΔE
181.9 kcal/mol
SASA buried
52%
Lipo contact
75% BSA apolar/total
SASA unbound
1266 Ų
Apolar buried
496 Ų

Interaction summary

HB 5 HY 20 PI 1 CLASH 0 ⚠ Exposure 75%

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
No clash · clashes detected for this pose.
🚨Solvent-exposed hydrophobic surface — desolvation penalty likely
75% of hydrophobic surface is solvent-exposed (30/40 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Non-polar atoms 40 Buried (contacted) 10 Exposed 30 LogP -0.1 H-bonds 5
Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (24 atoms exposed)
Final rank-Score-
Inter norm-Intra norm-
Top1000noExcludedno
Contacts18H-bonds5
Artifact reasonNative reference ligand
Residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU226 PHE189 PHE190 PHE199 PHE74 PRO223 THR71 VAL187 VAL188 VAL221

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5OL0Contacts18
PoseOpen native poseHB0
IFP residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU226 PHE189 PHE190 PHE199 PHE74 PRO223 THR71 VAL187 VAL188 VAL221
Current overlap18Native recall1.00
Jaccard1.00RMSD0.00 Å
HB strict5Strict recall1.00
HB same residue+role5HB role recall1.00
HB same residue4HB residue recall1.00

Protein summary

287 residues
Protein targetT11Atoms4391
Residues287Chains1
Residue summaryLEU: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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
- ★ Native - - - 5 18 18 1.00 1.00 0.00 Å no Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Heavy atom count 58HA

Physicochemical properties
Molecular weight 828.1Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.10
Lipinski: ≤ 5
Rotatable bonds 31

Conformational strain (MMFF94s)
Strain energy (ΔE) 181.94kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 134.16kcal/mol
Minimised FF energy -47.77kcal/mol

SASA & burial

✓ computed
SASA (unbound) 1265.7Ų
Total solvent-accessible surface area of free ligand
BSA total 659.8Ų
Buried surface area upon binding
BSA apolar 496.2Ų
Hydrophobic contacts buried
BSA polar 163.6Ų
Polar contacts buried
Fraction buried 52.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2390.0Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 983.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)