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
Promising but geometrically suspicious
Binding strong
Geometry low
Native mixed
SASA done
Strain ΔE
13.6 kcal/mol
Protein clashes
0
Internal clashes
15
Native overlap
contact recall 0.50, Jaccard 0.42, H-bond role recall 0.20
Reason: 15 internal clashes
15 intramolecular clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Risk
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.027 kcal/mol/HA)
✓ Good fit quality (FQ -10.01)
✓ Good H-bonds (4 bonds)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (81%)
✗ Moderate strain (13.6 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (15)
Score
-31.846
kcal/mol
LE
-1.027
kcal/mol/HA
Fit Quality
-10.01
FQ (Leeson)
HAC
31
heavy atoms
MW
406
Da
LogP
4.85
cLogP
Final rank
2.2466
rank score
Inter norm
-1.074
normalised
Contacts
14
H-bonds 6
Interaction summary
HBD 1
HBA 3
HY 5
PI 1
CLASH 0
Interaction summary
HBD 1
HBA 3
HY 5
PI 1
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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
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: 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 | 10 | Native recall | 0.50 |
| Jaccard | 0.42 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 429 | 0.3763685020700806 | -1.11733 | -30.2356 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 456 | 0.8291394658452832 | -1.13404 | -36.6273 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 460 | 1.4845961023568308 | -0.936064 | -28.1676 | 4 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 479 | 2.2465523555658673 | -1.07372 | -31.8463 | 6 | 14 | 10 | 0.50 | 0.20 | - | no | Current |
| 478 | 2.6811516906246866 | -0.848983 | -23.9664 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 431 | 2.7950112958399265 | -0.797896 | -16.0129 | 3 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 531 | 2.9396166091762534 | -0.774253 | -20.0016 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 440 | 5.900848019733364 | -0.907256 | -20.21 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 457 | 7.7386159492059985 | -1.02476 | -29.1943 | 16 | 22 | 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
-31.846kcal/mol
Ligand efficiency (LE)
-1.0273kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.008
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
406.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.85
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.63kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
161.70kcal/mol
Minimised FF energy
148.07kcal/mol
SASA & burial
✓ computed
SASA (unbound)
689.8Ų
Total solvent-accessible surface area of free ligand
BSA total
537.5Ų
Buried surface area upon binding
BSA apolar
436.0Ų
Hydrophobic contacts buried
BSA polar
101.5Ų
Polar contacts buried
Fraction buried
77.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
81.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1545.9Ų
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
1820.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
858.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)