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
17.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.83, Jaccard 0.83, H-bond role recall 0.40
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
59% of hydrophobic surface appears solvent-exposed (10/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Risk
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.937 kcal/mol/HA)
✓ Good fit quality (FQ -8.63)
✓ Good H-bonds (4 bonds)
✓ Deep burial (75% SASA buried)
✗ Moderate strain (17.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-24.361
kcal/mol
LE
-0.937
kcal/mol/HA
Fit Quality
-8.63
FQ (Leeson)
HAC
26
heavy atoms
MW
402
Da
LogP
4.26
cLogP
Final rank
2.3918
rank score
Inter norm
-0.931
normalised
Contacts
15
H-bonds 7
Interaction summary
HBA 4
HY 7
PI 3
CLASH 3
Interaction summary
HBA 4
HY 7
PI 3
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 | 15 | Native recall | 0.83 |
| Jaccard | 0.83 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 441 | 0.5899340868847586 | -0.993845 | -21.5367 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 448 | 1.6426460868017652 | -1.16491 | -29.4515 | 11 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 464 | 1.8145094087744755 | -0.992491 | -23.6741 | 3 | 12 | 1 | 0.06 | 0.00 | - | no | Open |
| 451 | 2.3917671125321918 | -0.9311 | -24.3609 | 7 | 15 | 15 | 0.83 | 0.40 | - | no | Current |
| 487 | 2.5123127086348505 | -0.935305 | -19.7957 | 5 | 13 | 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
-24.361kcal/mol
Ligand efficiency (LE)
-0.9370kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.632
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
401.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.26
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-3.00kcal/mol
Minimised FF energy
-20.34kcal/mol
SASA & burial
✓ computed
SASA (unbound)
659.6Ų
Total solvent-accessible surface area of free ligand
BSA total
497.5Ų
Buried surface area upon binding
BSA apolar
289.7Ų
Hydrophobic contacts buried
BSA polar
207.8Ų
Polar contacts buried
Fraction buried
75.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
58.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1845.8Ų
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
974.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)