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 mixed
SASA done
Strain ΔE
14.3 kcal/mol
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.43, Jaccard 0.36, H-bond role recall 0.00
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 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 (-0.886 kcal/mol/HA)
✓ Good fit quality (FQ -8.36)
✓ Deep burial (86% SASA buried)
✓ Lipophilic contacts well-matched (83%)
✗ Moderate strain (14.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-24.807
kcal/mol
LE
-0.886
kcal/mol/HA
Fit Quality
-8.36
FQ (Leeson)
HAC
28
heavy atoms
MW
523
Da
LogP
4.14
cLogP
Final rank
1.9678
rank score
Inter norm
-0.930
normalised
Contacts
13
H-bonds 2
Interaction summary
HBA 1
HY 6
PI 1
CLASH 2
Interaction summary
HBA 1
HY 6
PI 1
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 1.
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: permissive.
| Name | 3CL9 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
NDP301
ALA32
ARG97
ASP52
GLY157
ILE45
LEU94
LYS57
MET53
PHE55
PHE56
PHE91
PRO88
SER86
THR180
THR83
TYR162
VAL156
VAL30
VAL31
VAL87
| ||
| Current overlap | 9 | Native recall | 0.43 |
| Jaccard | 0.36 | 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
511 residues
| Protein target | T09 | Atoms | 8170 |
|---|---|---|---|
| Residues | 511 | Chains | 2 |
| Residue summary | LEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224 | ||
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 441 | 1.9677966872188377 | -0.929695 | -24.8072 | 2 | 13 | 9 | 0.43 | 0.00 | - | no | Current |
| 477 | 2.341279469740972 | -0.848182 | -23.1156 | 2 | 16 | 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
-24.807kcal/mol
Ligand efficiency (LE)
-0.8860kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.364
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
523.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.14
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.27kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-56.45kcal/mol
Minimised FF energy
-70.73kcal/mol
SASA & burial
✓ computed
SASA (unbound)
673.5Ų
Total solvent-accessible surface area of free ligand
BSA total
579.0Ų
Buried surface area upon binding
BSA apolar
479.6Ų
Hydrophobic contacts buried
BSA polar
99.4Ų
Polar contacts buried
Fraction buried
86.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
82.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3293.9Ų
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
4428.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1691.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)