MMsINC Database Search


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MMsINC code: MMs01073212

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NC(C)(C)C

InChI:

InChI=1/C12H15Cl2NO2/c1-12(2,3)15-11(16)7-17-10-5-4-8(13)6-9(10)14/h4-6H,7H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6997 kcal/mol

Physical Properties
Molecular Weight: 276.163 g/mol	logS: -4.05804	SlogP: 3.2869	Reactive groups: 0

Topological Properties
Globularity: 0.0492985	Sterimol/B1: 2.37572	Sterimol/B2: 4.27485	Sterimol/B3: 4.64144
Sterimol/B4: 4.87351	Sterimol/L: 15.9939

Surface and Volume Properties
Accessible surface: 494.754	Positive charged surface: 246.485	Negative charged surface: 248.269	Volume: 249.125
Hydrophobic surface: 406.254	Hydrophilic surface: 88.5

Pharmacophoric Properties
Hydrogen bond donors: 1	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.