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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
19.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.62, Jaccard 0.42
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.761 kcal/mol/HA)
✓ Good fit quality (FQ -7.10)
✓ Good H-bonds (4 bonds)
✓ Deep burial (68% SASA buried)
✓ Lipophilic contacts well-matched (69%)
✗ Moderate strain (19.4 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-20.556
kcal/mol
LE
-0.761
kcal/mol/HA
Fit Quality
-7.10
FQ (Leeson)
HAC
27
heavy atoms
MW
396
Da
LogP
3.08
cLogP
Final rank
2.3166
rank score
Inter norm
-0.870
normalised
Contacts
14
H-bonds 4
Interaction summary
HBD 2
HBA 2
HY 4
PI 2
CLASH 1
Interaction summary
HBD 2
HBA 2
HY 4
PI 2
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
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: strict.
| Name | 9IFF | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA209
ARG74
ASN208
GLY214
GLY215
GLY85
LEU73
LYS211
MET70
PHE83
PRO212
PRO213
VAL88
| ||
| Current overlap | 8 | Native recall | 0.62 |
| Jaccard | 0.42 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
489 residues
| Protein target | T15 | Atoms | 7420 |
|---|---|---|---|
| Residues | 489 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 563 | 2.3165947336490738 | -0.869958 | -20.5563 | 4 | 14 | 8 | 0.62 | - | - | no | Current |
| 506 | 3.991946341183055 | -0.887855 | -24.385 | 7 | 19 | 0 | 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
-20.556kcal/mol
Ligand efficiency (LE)
-0.7613kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.103
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
396.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.08
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.38kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
1.24kcal/mol
Minimised FF energy
-18.14kcal/mol
SASA & burial
✓ computed
SASA (unbound)
642.2Ų
Total solvent-accessible surface area of free ligand
BSA total
438.2Ų
Buried surface area upon binding
BSA apolar
303.7Ų
Hydrophobic contacts buried
BSA polar
134.5Ų
Polar contacts buried
Fraction buried
68.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
69.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2925.4Ų
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
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1533.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)