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
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
39.5 kcal/mol
Protein clashes
2
Internal clashes
10
Native overlap
contact recall 0.71, Jaccard 0.65, H-bond role recall 0.00
Reason: 10 internal clashes
2 protein-contact clashes
10 intramolecular clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.511 kcal/mol/HA)
✓ Good fit quality (FQ -4.71)
✓ Deep burial (97% SASA buried)
✓ Lipophilic contacts well-matched (88%)
✗ Very high strain energy (39.5 kcal/mol)
✗ No H-bonds detected
✗ Geometry warnings
✗ Minor protein-contact clashes (2)
✗ Many internal clashes (10)
Score
-13.285
kcal/mol
LE
-0.511
kcal/mol/HA
Fit Quality
-4.71
FQ (Leeson)
HAC
26
heavy atoms
MW
346
Da
LogP
2.87
cLogP
Final rank
0.5416
rank score
Inter norm
-0.909
normalised
Contacts
17
H-bonds 1
Interaction summary
HB 0
HY 9
PI 3
CLASH 0
Interaction summary
HB 0
HY 9
PI 3
CLASH 0
HBD/HBA · H-bonds (geometric)
No hbd/hba · h-bonds (geometric) detected for this pose.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
No clash · clashes detected for this pose.
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| 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 | 0.65 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 525 | 0.541636835788748 | -0.908616 | -13.285 | 1 | 17 | 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
-13.285kcal/mol
Ligand efficiency (LE)
-0.5110kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.708
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
346.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.87
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
39.55kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
88.05kcal/mol
Minimised FF energy
48.50kcal/mol
SASA & burial
✓ computed
SASA (unbound)
589.6Ų
Total solvent-accessible surface area of free ligand
BSA total
570.1Ų
Buried surface area upon binding
BSA apolar
504.1Ų
Hydrophobic contacts buried
BSA polar
66.0Ų
Polar contacts buried
Fraction buried
96.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
88.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1755.1Ų
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
577.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)