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 mixed
SASA done
Strain ΔE
49.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.45, Jaccard 0.38, H-bond role recall 0.40
Reason: strain 49.3 kcal/mol
strain ΔE 49.3 kcal/mol
2 protein-contact clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>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 (-0.830 kcal/mol/HA)
✓ Good fit quality (FQ -7.54)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (80% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ Extreme strain energy (49.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-20.747
kcal/mol
LE
-0.830
kcal/mol/HA
Fit Quality
-7.54
FQ (Leeson)
HAC
25
heavy atoms
MW
354
Da
LogP
2.02
cLogP
Final rank
3.8545
rank score
Inter norm
-1.140
normalised
Contacts
13
H-bonds 6
Interaction summary
HBD 3
HBA 3
HY 4
PI 2
CLASH 2
Interaction summary
HBD 3
HBA 3
HY 4
PI 2
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
| 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 | 9 | Native recall | 0.45 |
| Jaccard | 0.38 | RMSD | - |
| HB strict | 3 | Strict recall | 0.43 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 2 | HB residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 37 | 0.004767659810388354 | -1.37861 | -30.4982 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 30 | 2.6969487096829448 | -1.26117 | -31.2387 | 12 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 26 | 3.0481352297410775 | -0.910607 | -17.2426 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 15 | 3.230473428426704 | -0.987778 | -23.9638 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 32 | 3.8545254112429492 | -1.1403 | -20.7475 | 6 | 13 | 9 | 0.45 | 0.40 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.747kcal/mol
Ligand efficiency (LE)
-0.8299kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.545
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
353.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.02
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
49.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-87.28kcal/mol
Minimised FF energy
-136.57kcal/mol
SASA & burial
✓ computed
SASA (unbound)
599.7Ų
Total solvent-accessible surface area of free ligand
BSA total
481.0Ų
Buried surface area upon binding
BSA apolar
385.2Ų
Hydrophobic contacts buried
BSA polar
95.8Ų
Polar contacts buried
Fraction buried
80.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1450.5Ų
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
868.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)