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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
29.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.78, Jaccard 0.64, H-bond role recall 0.60
Reason: no major geometry red flags detected
2 protein-contact clashes
38% of hydrophobic surface appears solvent-exposed (8/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.485
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.410
ADMET + ECO + DL
ADMETscore (GDS)
0.375
absorption · distr. · metab.
DLscore
0.425
drug-likeness
P(SAFE)
0.12
GDS classification
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Low
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.643 kcal/mol/HA)
✓ Good fit quality (FQ -6.26)
✓ Good H-bonds (3 bonds)
✓ Deep burial (76% SASA buried)
✓ Lipophilic contacts well-matched (81%)
✗ High strain energy (29.7 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-19.935
kcal/mol
LE
-0.643
kcal/mol/HA
Fit Quality
-6.26
FQ (Leeson)
HAC
31
heavy atoms
MW
462
Da
LogP
3.61
cLogP
Final rank
2.6274
rank score
Inter norm
-0.762
normalised
Contacts
18
H-bonds 4
Interaction summary
HBD 2
HBA 1
HY 8
PI 4
CLASH 2
Interaction summary
HBD 2
HBA 1
HY 8
PI 4
CLASH 2
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 | 14 | Native recall | 0.78 |
| Jaccard | 0.64 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 495 | 2.339943304433577 | -0.71396 | -22.534 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 461 | 2.627364265130163 | -0.762157 | -19.9349 | 4 | 18 | 14 | 0.78 | 0.60 | - | no | Current |
| 453 | 3.3833864821800446 | -0.901799 | -24.1742 | 11 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 453 | 3.4830428225843786 | -0.911142 | -31.2285 | 9 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 469 | 5.28505895985913 | -1.03656 | -30.9282 | 7 | 24 | 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
-19.935kcal/mol
Ligand efficiency (LE)
-0.6431kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.265
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
461.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.61
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.67kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
16.54kcal/mol
Minimised FF energy
-13.14kcal/mol
SASA & burial
✓ computed
SASA (unbound)
717.2Ų
Total solvent-accessible surface area of free ligand
BSA total
543.2Ų
Buried surface area upon binding
BSA apolar
441.0Ų
Hydrophobic contacts buried
BSA polar
102.2Ų
Polar contacts buried
Fraction buried
75.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
81.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1960.4Ų
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
1012.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)