MMsINC Database Search


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MMsINC code: MMs00064928

Type: Neutral
Formula: C₁₁H₁₃Cl₂NO₂

SMILES:

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

InChI:

InChI=1/C11H13Cl2NO2/c1-7(2)14-11(15)6-16-10-4-3-8(12)5-9(10)13/h3-5,7H,6H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5514 kcal/mol

Physical Properties
Molecular Weight: 262.136 g/mol	logS: -3.73083	SlogP: 2.8968	Reactive groups: 0

Topological Properties
Globularity: 0.0374935	Sterimol/B1: 2.24579	Sterimol/B2: 4.18938	Sterimol/B3: 4.19079
Sterimol/B4: 4.67475	Sterimol/L: 15.9008

Surface and Volume Properties
Accessible surface: 486.431	Positive charged surface: 240.27	Negative charged surface: 246.162	Volume: 229.25
Hydrophobic surface: 396.62	Hydrophilic surface: 89.811

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.