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MMsINC code: MMs02553151

Type: Ionized
Formula: C₁₂H₁₆ClN₂O+

SMILES:

Clc1ccc(cc1)C(=O)N1CCC([NH3+])CC1

InChI:

InChI=1/C12H15ClN2O/c13-10-3-1-9(2-4-10)12(16)15-7-5-11(14)6-8-15/h1-4,11H,5-8,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4645 kcal/mol

Physical Properties
Molecular Weight: 239.726 g/mol	logS: -2.37866	SlogP: 1.1865	Reactive groups: 0

Topological Properties
Globularity: 0.141426	Sterimol/B1: 2.46298	Sterimol/B2: 3.72134	Sterimol/B3: 4.03601
Sterimol/B4: 4.97164	Sterimol/L: 14.1838

Surface and Volume Properties
Accessible surface: 454.641	Positive charged surface: 291.802	Negative charged surface: 162.839	Volume: 229.625
Hydrophobic surface: 355.014	Hydrophilic surface: 99.627

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:

MMs02553150
OAKWOOD-ZINC04312868