MMsINC Database Search


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MMsINC code: MMs01082099

Type: Neutral
Formula: C₁₁H₁₃Cl₂NO₂

SMILES:

Clc1ccc(Cl)cc1C(=O)NC(COC)C

InChI:

InChI=1/C11H13Cl2NO2/c1-7(6-16-2)14-11(15)9-5-8(12)3-4-10(9)13/h3-5,7H,6H2,1-2H3,(H,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3923 kcal/mol

Physical Properties
Molecular Weight: 262.136 g/mol	logS: -3.46944	SlogP: 2.7581	Reactive groups: 0

Topological Properties
Globularity: 0.054191	Sterimol/B1: 2.22879	Sterimol/B2: 3.02516	Sterimol/B3: 4.18795
Sterimol/B4: 7.20969	Sterimol/L: 13.3045

Surface and Volume Properties
Accessible surface: 477.616	Positive charged surface: 267.241	Negative charged surface: 210.375	Volume: 231
Hydrophobic surface: 431.257	Hydrophilic surface: 46.359

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.