MMsINC Database Search


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MMsINC code: MMs00620709

Type: Neutral
Formula: C₁₂H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)CC(=O)NC(COC)C

InChI:

InChI=1/C12H16ClNO2/c1-9(8-16-2)14-12(15)7-10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8013 kcal/mol

Physical Properties
Molecular Weight: 241.718 g/mol	logS: -2.79662	SlogP: 2.03357	Reactive groups: 0

Topological Properties
Globularity: 0.0706432	Sterimol/B1: 2.01341	Sterimol/B2: 2.86324	Sterimol/B3: 3.84685
Sterimol/B4: 5.5861	Sterimol/L: 16.2939

Surface and Volume Properties
Accessible surface: 492.669	Positive charged surface: 319.367	Negative charged surface: 173.302	Volume: 236.125
Hydrophobic surface: 437.741	Hydrophilic surface: 54.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.