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
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
30.3 kcal/mol
Protein clashes
8
Internal clashes
8
Native overlap
contact recall 0.71, Jaccard 0.58, H-bond role recall 0.00
Reason: 8 internal clashes
8 protein-contact clashes
8 intramolecular clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
Yes
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Risk
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.418 kcal/mol/HA)
✓ Good fit quality (FQ -4.11)
✓ Good H-bonds (4 bonds)
✓ Deep burial (90% SASA buried)
✓ Lipophilic contacts well-matched (78%)
✗ Very high strain energy (30.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (16)
Score
-13.378
kcal/mol
LE
-0.418
kcal/mol/HA
Fit Quality
-4.11
FQ (Leeson)
HAC
32
heavy atoms
MW
470
Da
LogP
5.40
cLogP
Final rank
4.0366
rank score
Inter norm
-0.858
normalised
Contacts
20
H-bonds 4
Interaction summary
HBD 1
HBA 3
HY 9
PI 3
CLASH 8
Interaction summary
HBD 1
HBA 3
HY 9
PI 3
CLASH 8
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 | 8RHT | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA34
ASP54
HIS182
ILE160
ILE47
LEU90
LEU97
MET55
NDP301
PHE233
PHE58
PHE94
PRO91
SER89
THR184
THR86
TRP49
TYR166
TYR57
VAL32
VAL33
| ||
| Current overlap | 15 | Native recall | 0.71 |
| Jaccard | 0.58 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
Protein summary
223 residues
| Protein target | T06 | Atoms | 3452 |
|---|---|---|---|
| Residues | 223 | Chains | 1 |
| Residue summary | ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74 | ||
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:NDP301
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 406 | 2.2636255490624686 | -0.645783 | -16.338 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 364 | 4.036565841039006 | -0.858468 | -13.3779 | 4 | 20 | 15 | 0.71 | 0.00 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-13.378kcal/mol
Ligand efficiency (LE)
-0.4181kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.111
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
469.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.40
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.27kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
98.40kcal/mol
Minimised FF energy
68.13kcal/mol
SASA & burial
✓ computed
SASA (unbound)
772.5Ų
Total solvent-accessible surface area of free ligand
BSA total
696.8Ų
Buried surface area upon binding
BSA apolar
542.2Ų
Hydrophobic contacts buried
BSA polar
154.6Ų
Polar contacts buried
Fraction buried
90.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
77.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1826.0Ų
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
1808.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
594.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)