MMsINC Database Search


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MMsINC code: MMs00719950

Type: Ionized
Formula: C₁₁H₁₇ClNO+

SMILES:

Clc1ccccc1OCCC[NH+](C)C

InChI:

InChI=1/C11H16ClNO/c1-13(2)8-5-9-14-11-7-4-3-6-10(11)12/h3-4,6-7H,5,8-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8894 kcal/mol

Physical Properties
Molecular Weight: 214.716 g/mol	logS: -2.24482	SlogP: 1.2534	Reactive groups: 0

Topological Properties
Globularity: 0.0345482	Sterimol/B1: 2.31036	Sterimol/B2: 2.94324	Sterimol/B3: 3.68236
Sterimol/B4: 5.8527	Sterimol/L: 14.9414

Surface and Volume Properties
Accessible surface: 457.792	Positive charged surface: 321.648	Negative charged surface: 136.144	Volume: 221.625
Hydrophobic surface: 401.151	Hydrophilic surface: 56.641

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

search links for this molecule:

Parent related molecule:

MMs00719949
CHEMBRIDGE-ZINC02823418