MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00745663

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₃

SMILES:

Clc1cccc(Cl)c1OCCCOc1ccc(OCC)cc1

InChI:

InChI=1/C17H18Cl2O3/c1-2-20-13-7-9-14(10-8-13)21-11-4-12-22-17-15(18)5-3-6-16(17)19/h3,5-10H,2,4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1272 kcal/mol

Physical Properties
Molecular Weight: 341.234 g/mol	logS: -5.32792	SlogP: 5.24	Reactive groups: 0

Topological Properties
Globularity: 0.0367407	Sterimol/B1: 2.56288	Sterimol/B2: 4.74816	Sterimol/B3: 4.75159
Sterimol/B4: 6.47794	Sterimol/L: 19.3016

Surface and Volume Properties
Accessible surface: 615.82	Positive charged surface: 336.343	Negative charged surface: 279.477	Volume: 314.875
Hydrophobic surface: 573.898	Hydrophilic surface: 41.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.