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
9.8 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.78, Jaccard 0.67, H-bond role recall 0.60
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.408
ADMET + ECO + DL
ADMETscore (GDS)
0.423
absorption · distr. · metab.
DLscore
0.457
drug-likeness
P(SAFE)
0.21
GDS classification
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.339 kcal/mol/HA)
✓ Good fit quality (FQ -11.42)
✓ Good H-bonds (5 bonds)
✓ Deep burial (89% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ Moderate strain (9.8 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-28.109
kcal/mol
LE
-1.339
kcal/mol/HA
Fit Quality
-11.42
FQ (Leeson)
HAC
21
heavy atoms
MW
347
Da
LogP
2.96
cLogP
Final rank
3.7745
rank score
Inter norm
-1.380
normalised
Contacts
17
H-bonds 6
Interaction summary
HBD 3
HBA 2
HY 5
PI 4
CLASH 3
Interaction summary
HBD 3
HBA 2
HY 5
PI 4
CLASH 3
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.
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: 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 | 14 | Native recall | 0.78 |
| Jaccard | 0.67 | RMSD | - |
| HB strict | 3 | Strict recall | 0.60 |
| HB same residue+role | 3 | HB role recall | 0.60 |
| HB same residue | 3 | HB residue recall | 0.75 |
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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 559 | 0.0433536241439135 | -1.15279 | -22.47 | 3 | 11 | 1 | 0.06 | 0.00 | - | no | Open |
| 572 | 3.7744611706346776 | -1.37968 | -28.1088 | 6 | 17 | 14 | 0.78 | 0.60 | - | no | Current |
| 550 | 3.964106664130674 | -1.38928 | -29.4843 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 553 | 4.155337874581382 | -1.21123 | -20.7151 | 14 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 567 | 4.512175141844382 | -1.69234 | -31.4325 | 13 | 20 | 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
-28.109kcal/mol
Ligand efficiency (LE)
-1.3385kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.417
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
347.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.96
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
9.79kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-53.06kcal/mol
Minimised FF energy
-62.85kcal/mol
SASA & burial
✓ computed
SASA (unbound)
541.3Ų
Total solvent-accessible surface area of free ligand
BSA total
482.6Ų
Buried surface area upon binding
BSA apolar
386.5Ų
Hydrophobic contacts buried
BSA polar
96.2Ų
Polar contacts buried
Fraction buried
89.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1844.9Ų
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
961.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)