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 high
Native strong
SASA done
Strain ΔE
9.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.67, Jaccard 0.48, H-bond role recall 0.40
Reason: no major geometry red flags detected
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
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.965 kcal/mol/HA)
✓ Good fit quality (FQ -8.52)
✓ Good H-bonds (4 bonds)
✓ Deep burial (89% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ Moderate strain (9.8 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-22.192
kcal/mol
LE
-0.965
kcal/mol/HA
Fit Quality
-8.52
FQ (Leeson)
HAC
23
heavy atoms
MW
353
Da
LogP
1.89
cLogP
Final rank
2.7158
rank score
Inter norm
-1.103
normalised
Contacts
19
H-bonds 4
Interaction summary
HBD 2
HBA 2
HY 4
PI 2
CLASH 2
Interaction summary
HBD 2
HBA 2
HY 4
PI 2
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 | 12 | Native recall | 0.67 |
| Jaccard | 0.48 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 554 | 0.2203022561644955 | -1.36019 | -30.3993 | 6 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 567 | 1.6542963930149828 | -1.18885 | -26.8787 | 5 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 573 | 2.71578287337706 | -1.10311 | -22.1924 | 4 | 19 | 12 | 0.67 | 0.40 | - | no | Current |
| 570 | 3.0587130104782503 | -1.48918 | -33.393 | 10 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 552 | 3.4718491156602886 | -1.32651 | -28.7854 | 12 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 546 | 3.504691433720093 | -1.20709 | -25.4384 | 5 | 15 | 1 | 0.06 | 0.00 | - | no | Open |
| 556 | 3.9343705953567754 | -1.06026 | -20.2148 | 13 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 582 | 4.168655656750893 | -1.04725 | -22.6406 | 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
-22.192kcal/mol
Ligand efficiency (LE)
-0.9649kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.516
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
352.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.89
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
9.77kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-64.32kcal/mol
Minimised FF energy
-74.09kcal/mol
SASA & burial
✓ computed
SASA (unbound)
610.8Ų
Total solvent-accessible surface area of free ligand
BSA total
545.5Ų
Buried surface area upon binding
BSA apolar
438.3Ų
Hydrophobic contacts buried
BSA polar
107.2Ų
Polar contacts buried
Fraction buried
89.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1917.0Ų
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
945.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)