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MMsINC code: MMs00705727

Type: Neutral
Formula: C₁₃H₁₉Cl₂NO

SMILES:

Clc1cc(Cl)ccc1OCCCN(CC)CC

InChI:

InChI=1/C13H19Cl2NO/c1-3-16(4-2)8-5-9-17-13-7-6-11(14)10-12(13)15/h6-7,10H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7359 kcal/mol

Physical Properties
Molecular Weight: 276.207 g/mol	logS: -3.65792	SlogP: 4.1041	Reactive groups: 0

Topological Properties
Globularity: 0.0511652	Sterimol/B1: 2.85932	Sterimol/B2: 3.09557	Sterimol/B3: 3.80112
Sterimol/B4: 6.11039	Sterimol/L: 16.3533

Surface and Volume Properties
Accessible surface: 535.931	Positive charged surface: 302.02	Negative charged surface: 233.91	Volume: 266.25
Hydrophobic surface: 489.823	Hydrophilic surface: 46.108

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

MMs00705728
CHEMBRIDGE-ZINC02271477