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
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
47.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.83, Jaccard 0.65, H-bond role recall 0.60
Reason: strain 47.1 kcal/mol
strain ΔE 47.1 kcal/mol
2 protein-contact clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.587 kcal/mol/HA)
✓ Good fit quality (FQ -5.92)
✓ Deep burial (83% SASA buried)
✓ Lipophilic contacts well-matched (91%)
✗ Extreme strain energy (47.1 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-20.544
kcal/mol
LE
-0.587
kcal/mol/HA
Fit Quality
-5.92
FQ (Leeson)
HAC
35
heavy atoms
MW
503
Da
LogP
2.43
cLogP
Final rank
3.7121
rank score
Inter norm
-0.711
normalised
Contacts
20
H-bonds 3
Interaction summary
HBD 1
HBA 1
HY 12
PI 4
CLASH 2
Interaction summary
HBD 1
HBA 1
HY 12
PI 4
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
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 | 15 | Native recall | 0.83 |
| Jaccard | 0.65 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 319 | 2.6975914816310187 | -0.730471 | -21.6464 | 2 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 283 | 3.0032633616001716 | -0.679398 | -20.8205 | 5 | 24 | 0 | 0.00 | 0.00 | - | no | Open |
| 379 | 3.3715312613135215 | -0.712779 | -20.093 | 5 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 242 | 3.712098901868518 | -0.710593 | -20.5436 | 3 | 20 | 15 | 0.83 | 0.60 | - | no | Current |
| 282 | 6.178120509243062 | -0.658338 | -18.331 | 8 | 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
-20.544kcal/mol
Ligand efficiency (LE)
-0.5870kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.920
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
502.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.43
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
47.13kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
108.87kcal/mol
Minimised FF energy
61.74kcal/mol
SASA & burial
✓ computed
SASA (unbound)
828.2Ų
Total solvent-accessible surface area of free ligand
BSA total
690.2Ų
Buried surface area upon binding
BSA apolar
630.0Ų
Hydrophobic contacts buried
BSA polar
60.2Ų
Polar contacts buried
Fraction buried
83.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
91.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2183.9Ų
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
918.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)