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
27.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.69, Jaccard 0.41
Reason: no major geometry red flags detected
1 protein-contact 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.
vB — Very bioaccumulative (BCF>5000)
Persistent
Yes
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Risk
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.511 kcal/mol/HA)
✓ Good fit quality (FQ -5.19)
✓ Deep burial (77% SASA buried)
✓ Lipophilic contacts well-matched (92%)
✗ High strain energy (27.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (21)
Score
-18.398
kcal/mol
LE
-0.511
kcal/mol/HA
Fit Quality
-5.19
FQ (Leeson)
HAC
36
heavy atoms
MW
543
Da
LogP
6.47
cLogP
Final rank
3.1845
rank score
Inter norm
-0.679
normalised
Contacts
18
H-bonds 2
Interaction summary
HBD 1
HY 10
PI 1
CLASH 1
Interaction summary
HBD 1
HY 10
PI 1
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.
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 | 9 | Native recall | 0.69 |
| Jaccard | 0.41 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 58 | 1.6320113090623032 | -0.630449 | -17.7765 | 2 | 19 | 0 | 0.00 | - | - | no | Open |
| 79 | 3.184471098372793 | -0.679457 | -18.3985 | 2 | 18 | 9 | 0.69 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-18.398kcal/mol
Ligand efficiency (LE)
-0.5111kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.194
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
543.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
6.47
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
68.70kcal/mol
Minimised FF energy
41.36kcal/mol
SASA & burial
✓ computed
SASA (unbound)
803.1Ų
Total solvent-accessible surface area of free ligand
BSA total
619.3Ų
Buried surface area upon binding
BSA apolar
573.0Ų
Hydrophobic contacts buried
BSA polar
46.2Ų
Polar contacts buried
Fraction buried
77.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
92.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3174.0Ų
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
1557.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)