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MMsINC code: MMs00723739

Type: Ionized
Formula: C₁₅H₂₃ClNO+

SMILES:

Clc1ccccc1OCCC[NH+]1CCCCCC1

InChI:

InChI=1/C15H22ClNO/c16-14-8-3-4-9-15(14)18-13-7-12-17-10-5-1-2-6-11-17/h3-4,8-9H,1-2,5-7,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9655 kcal/mol

Physical Properties
Molecular Weight: 268.808 g/mol	logS: -3.20074	SlogP: 2.5678	Reactive groups: 0

Topological Properties
Globularity: 0.041678	Sterimol/B1: 2.72833	Sterimol/B2: 3.126	Sterimol/B3: 3.64451
Sterimol/B4: 6.04656	Sterimol/L: 16.9342

Surface and Volume Properties
Accessible surface: 537.936	Positive charged surface: 373.034	Negative charged surface: 164.902	Volume: 279.375
Hydrophobic surface: 519.53	Hydrophilic surface: 18.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00723738
CHEMBRIDGE-ZINC02838950