MMsINC Database Search


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MMsINC code: MMs00620570

Type: Neutral
Formula: C₁₃H₁₆ClNO₂

SMILES:

Clc1ccccc1OCC(=O)N1CCCCC1

InChI:

InChI=1/C13H16ClNO2/c14-11-6-2-3-7-12(11)17-10-13(16)15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2471 kcal/mol

Physical Properties
Molecular Weight: 253.729 g/mol	logS: -2.99028	SlogP: 2.7313	Reactive groups: 0

Topological Properties
Globularity: 0.0354048	Sterimol/B1: 2.55819	Sterimol/B2: 3.02211	Sterimol/B3: 3.08778
Sterimol/B4: 6.52049	Sterimol/L: 14.3848

Surface and Volume Properties
Accessible surface: 475.774	Positive charged surface: 289.605	Negative charged surface: 186.169	Volume: 239.375
Hydrophobic surface: 440.076	Hydrophilic surface: 35.698

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: no related molecules available.