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MMsINC code: MMs00769885

Type: Neutral
Formula: C₁₃H₁₇Cl₂NO

SMILES:

Clc1cc(Cl)ccc1OCCN1CCCCC1

InChI:

InChI=1/C13H17Cl2NO/c14-11-4-5-13(12(15)10-11)17-9-8-16-6-2-1-3-7-16/h4-5,10H,1-3,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9008 kcal/mol

Physical Properties
Molecular Weight: 274.191 g/mol	logS: -3.55588	SlogP: 3.8581	Reactive groups: 0

Topological Properties
Globularity: 0.128443	Sterimol/B1: 3.25307	Sterimol/B2: 3.34265	Sterimol/B3: 4.67123
Sterimol/B4: 5.0753	Sterimol/L: 14.8837

Surface and Volume Properties
Accessible surface: 495.419	Positive charged surface: 291.54	Negative charged surface: 203.879	Volume: 252.5
Hydrophobic surface: 494.604	Hydrophilic surface: 0.815

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00769886
CHEMBRIDGE-ZINC04472852