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
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
14.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.62, Jaccard 0.40
Reason: no major geometry red flags detected
2 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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.807 kcal/mol/HA)
✓ Good fit quality (FQ -7.62)
✓ Deep burial (70% SASA buried)
✓ Lipophilic contacts well-matched (100%)
✗ Moderate strain (14.4 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-22.608
kcal/mol
LE
-0.807
kcal/mol/HA
Fit Quality
-7.62
FQ (Leeson)
HAC
28
heavy atoms
MW
417
Da
LogP
3.41
cLogP
Final rank
2.2424
rank score
Inter norm
-0.888
normalised
Contacts
15
H-bonds 2
Interaction summary
HBD 2
HY 6
PI 0
CLASH 2
Interaction summary
HBD 2
HY 6
PI 0
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
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 | 0.40 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 166 | 2.242408755556902 | -0.888092 | -22.6085 | 2 | 15 | 8 | 0.62 | - | - | no | Current |
| 295 | 2.4016683866368376 | -0.890257 | -22.6247 | 2 | 15 | 8 | 0.62 | - | - | no | Open |
| 157 | 2.5499316569181887 | -0.857054 | -22.1195 | 2 | 13 | 0 | 0.00 | - | - | no | Open |
| 289 | 52.540945201887936 | -0.857526 | -22.1321 | 2 | 13 | 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
-22.608kcal/mol
Ligand efficiency (LE)
-0.8074kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.623
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
417.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.41
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.42kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
160.13kcal/mol
Minimised FF energy
145.72kcal/mol
SASA & burial
✓ computed
SASA (unbound)
659.4Ų
Total solvent-accessible surface area of free ligand
BSA total
462.4Ų
Buried surface area upon binding
BSA apolar
462.4Ų
Hydrophobic contacts buried
BSA polar
0.0Ų
Polar contacts buried
Fraction buried
70.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
100.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3106.9Ų
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
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1557.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)