Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
18.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.78, Jaccard 0.61, H-bond role recall 0.20
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
Yes
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Risk
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.870 kcal/mol/HA)
✓ Good fit quality (FQ -8.12)
✓ Deep burial (88% SASA buried)
✓ Lipophilic contacts well-matched (83%)
✗ Moderate strain (18.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-23.495
kcal/mol
LE
-0.870
kcal/mol/HA
Fit Quality
-8.12
FQ (Leeson)
HAC
27
heavy atoms
MW
420
Da
LogP
5.73
cLogP
Final rank
2.1836
rank score
Inter norm
-0.897
normalised
Contacts
19
H-bonds 2
Interaction summary
HBA 2
HY 8
PI 5
CLASH 3
Interaction summary
HBA 2
HY 8
PI 5
CLASH 3
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 1.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| 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 | 14 | Native recall | 0.78 |
| Jaccard | 0.61 | 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 |
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 | ||
All stored poses for this docking hit
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.495kcal/mol
Ligand efficiency (LE)
-0.8702kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.119
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
420.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.73
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
79.39kcal/mol
Minimised FF energy
61.07kcal/mol
SASA & burial
✓ computed
SASA (unbound)
641.0Ų
Total solvent-accessible surface area of free ligand
BSA total
564.0Ų
Buried surface area upon binding
BSA apolar
470.1Ų
Hydrophobic contacts buried
BSA polar
93.9Ų
Polar contacts buried
Fraction buried
88.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
83.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1948.4Ų
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
971.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)