Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
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Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.755 kcal/mol/HA)
✓ Good fit quality (FQ -7.28)
✗ Very high strain energy (33.5 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.654
kcal/mol
LE
-0.755
kcal/mol/HA
Fit Quality
-7.28
FQ (Leeson)
HAC
30
heavy atoms
MW
432
Da
LogP
1.00
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 33.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 20
π–π 1
Clashes 11
Severe clashes 0
⚠ Hydrophobic exposure 36%
Partial hydrophobic solvent exposure
36% of hydrophobic surface appears solvent-exposed (8/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 22
Buried (contacted) 14
Exposed 8
LogP 1.0
H-bonds 1
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (4/5 atoms exposed)
| Final rank | 6.180226342195819 | Score | -22.6545 |
|---|---|---|---|
| Inter norm | -0.749903 | Intra norm | -0.00524689 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 1 |
| Artifact reason | geometry warning; 9 clashes; 11 protein contact clashes; high strain Δ 36.9 | ||
| Residues | A:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:THR61;A:VAL156;A:VAL30;A:VAL31 | ||
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 | ||
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 | H-bonds | 9 |
| IFP residues | A:ALA32; A:ARG97; A:ASP52; A:ILE45; A:LEU94; A:LYS57; A:MET53; A:NDP301; A:PHE56; A:PHE91; A:PRO88; A:SER86; A:THR180; A:THR54; A:THR83; A:TYR162; A:VAL156; A:VAL30; A:VAL31; A:VAL87 | ||
| Current overlap | 13 | Native recall | 0.65 |
| Jaccard | 0.57 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
Hydrophobic contacts
Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB role recall | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 702 | 5.0649973458310305 | -0.693686 | -22.5204 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 645 | 6.180226342195819 | -0.749903 | -22.6545 | 1 | 16 | 13 | 0.65 | 0.00 | - | no | Current |
| 644 | 8.553081212500118 | -0.82966 | -24.2054 | 3 | 16 | 15 | 0.75 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.654kcal/mol
Ligand efficiency (LE)
-0.7551kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.284
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
431.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.00
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
33.46kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-18.75kcal/mol
Minimised FF energy
-52.21kcal/mol
SASA & burial (FreeSASA)
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.