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
12.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.78, Jaccard 0.64, H-bond role recall 0.40
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
EcoTox / ADMET
GDS: SAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.401
ADMET + ECO + DL
ADMETscore (GDS)
0.405
absorption · distr. · metab.
DLscore
0.466
drug-likeness
P(SAFE)
0.84
GDS classification
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.741 kcal/mol/HA)
✓ Good fit quality (FQ -6.83)
✓ Good H-bonds (4 bonds)
✓ Deep burial (90% SASA buried)
✓ Lipophilic contacts well-matched (78%)
✗ Moderate strain (12.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-19.269
kcal/mol
LE
-0.741
kcal/mol/HA
Fit Quality
-6.83
FQ (Leeson)
HAC
26
heavy atoms
MW
372
Da
LogP
2.94
cLogP
Final rank
3.0238
rank score
Inter norm
-0.972
normalised
Contacts
18
H-bonds 4
Interaction summary
HBD 2
HBA 2
HY 7
PI 4
CLASH 3
Interaction summary
HBD 2
HBA 2
HY 7
PI 4
CLASH 3
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
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 | 0.64 | RMSD | - |
| HB strict | 2 | Strict recall | 0.40 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 2 | HB residue recall | 0.50 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 506 | 0.4754442014664873 | -0.866465 | -17.7436 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 499 | 0.6625064591564637 | -1.01915 | -20.2949 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 474 | 3.0237680125739086 | -0.972343 | -19.2689 | 4 | 18 | 14 | 0.78 | 0.40 | - | no | Current |
| 461 | 3.8456029025782232 | -1.08628 | -23.2623 | 12 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 484 | 4.070340177265735 | -0.975432 | -21.9677 | 12 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 479 | 4.280190594778117 | -1.46863 | -35.2248 | 14 | 17 | 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
-19.269kcal/mol
Ligand efficiency (LE)
-0.7411kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.828
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
372.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.94
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.26kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-74.84kcal/mol
Minimised FF energy
-87.10kcal/mol
SASA & burial
✓ computed
SASA (unbound)
651.4Ų
Total solvent-accessible surface area of free ligand
BSA total
588.5Ų
Buried surface area upon binding
BSA apolar
456.0Ų
Hydrophobic contacts buried
BSA polar
132.5Ų
Polar contacts buried
Fraction buried
90.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
77.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1950.6Ų
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
929.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)