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
48.2 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.60, Jaccard 0.50, H-bond role recall 0.20
Reason: strain 48.2 kcal/mol
strain ΔE 48.2 kcal/mol
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.363 kcal/mol/HA)
✓ Good fit quality (FQ -12.87)
✓ Good H-bonds (3 bonds)
✓ Deep burial (88% SASA buried)
✓ Lipophilic contacts well-matched (74%)
✗ Extreme strain energy (48.2 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (10)
Score
-38.162
kcal/mol
LE
-1.363
kcal/mol/HA
Fit Quality
-12.87
FQ (Leeson)
HAC
28
heavy atoms
MW
409
Da
LogP
4.53
cLogP
Interaction summary
HB 3
HY 24
PI 4
CLASH 3
Interaction summary
HB 3
HY 24
PI 4
CLASH 3
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
| Final rank | 3.204 | Score | -38.162 |
|---|---|---|---|
| Inter norm | -0.959 | Intra norm | -0.404 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 3 |
| Artifact reason | geometry warning; 10 clashes; 2 protein clashes; very favorable intra outlier; high strain Δ 48.2 | ||
| Residues |
ALA32
ARG48
ARG97
ASP52
ILE45
LEU94
LYS57
LYS95
MET53
NDP301
PHE56
PHE91
TRP47
VAL30
VAL31
VAL49
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 3CL9 | Contacts | 20 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA32
ARG97
ASP52
ILE45
LEU94
LYS57
MET53
NDP301
PHE56
PHE91
PRO88
SER86
THR180
THR54
THR83
TYR162
VAL156
VAL30
VAL31
VAL87
| ||
| Current overlap | 12 | Native recall | 0.60 |
| Jaccard | 0.50 | RMSD | - |
| HB strict | 2 | Strict recall | 0.29 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.20 |
Protein summary
225 residues
| Protein target | T03 | Atoms | 3428 |
|---|---|---|---|
| Residues | 225 | Chains | 2 |
| Residue summary | LEU:380; ARG:360; VAL:272; LYS:264; ALA:240; GLU:240; PRO:224; PHE:180; THR:154; ILE:152; SER:132; TYR:126; GLN:119; ASN:98; GLY:84; 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 512 | 3.2039334357900566 | -0.959277 | -38.1623 | 3 | 16 | 12 | 0.60 | 0.20 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-38.162kcal/mol
Ligand efficiency (LE)
-1.3629kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.867
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
408.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.53
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
48.17kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
132.82kcal/mol
Minimised FF energy
84.65kcal/mol
SASA & burial
✓ computed
SASA (unbound)
685.1Ų
Total solvent-accessible surface area of free ligand
BSA total
606.3Ų
Buried surface area upon binding
BSA apolar
448.0Ų
Hydrophobic contacts buried
BSA polar
158.3Ų
Polar contacts buried
Fraction buried
88.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
73.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1522.1Ų
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
1820.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
813.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)