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
77.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.78, Jaccard 0.67, H-bond role recall 0.60
Reason: strain 77.0 kcal/mol
strain ΔE 77.0 kcal/mol
2 protein-contact clashes
42% of hydrophobic surface appears solvent-exposed (8/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.596 kcal/mol/HA)
✓ Good fit quality (FQ -5.80)
✓ Good H-bonds (3 bonds)
✓ Deep burial (85% SASA buried)
✓ Lipophilic contacts well-matched (71%)
✗ Extreme strain energy (77.0 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (6)
✗ Internal clashes (9)
Score
-18.465
kcal/mol
LE
-0.596
kcal/mol/HA
Fit Quality
-5.80
FQ (Leeson)
HAC
31
heavy atoms
MW
462
Da
LogP
1.50
cLogP
Final rank
1.3769
rank score
Inter norm
-0.782
normalised
Contacts
17
H-bonds 5
Interaction summary
HBD 2
HBA 1
HY 10
PI 5
CLASH 2
Interaction summary
HBD 2
HBA 1
HY 10
PI 5
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: 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 | 0.67 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 336 | 1.376873581115167 | -0.781534 | -18.4651 | 5 | 17 | 14 | 0.78 | 0.60 | - | no | Current |
| 353 | 3.2958408116490605 | -0.682259 | -17.2984 | 6 | 15 | 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
-18.465kcal/mol
Ligand efficiency (LE)
-0.5956kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.803
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
462.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.50
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
77.02kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
152.87kcal/mol
Minimised FF energy
75.85kcal/mol
SASA & burial
✓ computed
SASA (unbound)
738.0Ų
Total solvent-accessible surface area of free ligand
BSA total
628.5Ų
Buried surface area upon binding
BSA apolar
449.1Ų
Hydrophobic contacts buried
BSA polar
179.4Ų
Polar contacts buried
Fraction buried
85.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
71.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1951.1Ų
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
947.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)