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
13.3 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.67, Jaccard 0.67, H-bond role recall 0.60
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular 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 (-1.441 kcal/mol/HA)
✓ Good fit quality (FQ -11.27)
✓ Good H-bonds (5 bonds)
✓ Deep burial (84% SASA buried)
✓ Lipophilic contacts well-matched (76%)
✗ Moderate strain (13.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-24.495
kcal/mol
LE
-1.441
kcal/mol/HA
Fit Quality
-11.27
FQ (Leeson)
HAC
17
heavy atoms
MW
250
Da
LogP
1.17
cLogP
Final rank
3.8941
rank score
Inter norm
-1.461
normalised
Contacts
12
H-bonds 8
Interaction summary
HBD 3
HBA 2
HY 6
PI 4
CLASH 5
Interaction summary
HBD 3
HBA 2
HY 6
PI 4
CLASH 5
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.
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 | 12 | Native recall | 0.67 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 449 | -0.5064083114989498 | -1.64887 | -27.8782 | 5 | 10 | 1 | 0.06 | 0.00 | - | no | Open |
| 444 | 3.8941097686131543 | -1.4612 | -24.495 | 8 | 12 | 12 | 0.67 | 0.60 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-24.495kcal/mol
Ligand efficiency (LE)
-1.4409kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.267
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
17HA
Physicochemical properties
Molecular weight
250.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.17
Lipinski: ≤ 5
Rotatable bonds
2
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
143.10kcal/mol
Minimised FF energy
129.76kcal/mol
SASA & burial
✓ computed
SASA (unbound)
438.8Ų
Total solvent-accessible surface area of free ligand
BSA total
367.7Ų
Buried surface area upon binding
BSA apolar
281.4Ų
Hydrophobic contacts buried
BSA polar
86.3Ų
Polar contacts buried
Fraction buried
83.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
76.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1725.3Ų
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
952.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)