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 mixed
SASA done
Strain ΔE
17.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.33, Jaccard 0.20
Reason: no major geometry red flags detected
2 protein-contact clashes
45% of hydrophobic surface appears solvent-exposed (9/20 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)
0.444
ADMET + ECO + DL
ADMETscore (GDS)
0.430
absorption · distr. · metab.
DLscore
0.444
drug-likeness
P(SAFE)
0.12
GDS classification
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.877 kcal/mol/HA)
✓ Good fit quality (FQ -8.55)
✓ Good H-bonds (5 bonds)
✓ Deep burial (65% SASA buried)
✓ Lipophilic contacts well-matched (73%)
✗ Moderate strain (17.9 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-27.194
kcal/mol
LE
-0.877
kcal/mol/HA
Fit Quality
-8.55
FQ (Leeson)
HAC
31
heavy atoms
MW
463
Da
LogP
2.71
cLogP
Final rank
4.5160
rank score
Inter norm
-0.982
normalised
Contacts
12
H-bonds 6
Interaction summary
HBD 2
HBA 3
HY 5
PI 0
CLASH 2
Interaction summary
HBD 2
HBA 3
HY 5
PI 0
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
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 | 6RB5 | Contacts | 12 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA90
ARG74
GLY85
LEU73
LYS89
MET70
PHE83
PRO212
PRO213
SER86
SER87
VAL88
| ||
| Current overlap | 4 | Native recall | 0.33 |
| Jaccard | 0.20 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
493 residues
| Protein target | T16 | Atoms | 7551 |
|---|---|---|---|
| Residues | 493 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:276; MET:221 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:FAD501
All stored poses for this docking hit
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-27.194kcal/mol
Ligand efficiency (LE)
-0.8772kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.546
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
462.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.71
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.88kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
10.43kcal/mol
Minimised FF energy
-7.45kcal/mol
SASA & burial
✓ computed
SASA (unbound)
712.2Ų
Total solvent-accessible surface area of free ligand
BSA total
464.6Ų
Buried surface area upon binding
BSA apolar
338.2Ų
Hydrophobic contacts buried
BSA polar
126.4Ų
Polar contacts buried
Fraction buried
65.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
72.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3097.5Ų
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
4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1506.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)