MMsINC Database Search


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MMsINC code: MMs01511103

Type: Neutral
Formula: C₁₁H₁₁Cl₂NO

SMILES:

Clc1cc(ccc1Cl)CC(=O)NC1CC1

InChI:

InChI=1/C11H11Cl2NO/c12-9-4-1-7(5-10(9)13)6-11(15)14-8-2-3-8/h1,4-5,8H,2-3,6H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.854 kcal/mol

Physical Properties
Molecular Weight: 244.121 g/mol	logS: -3.61344	SlogP: 2.81447	Reactive groups: 0

Topological Properties
Globularity: 0.0775455	Sterimol/B1: 2.43916	Sterimol/B2: 3.21083	Sterimol/B3: 3.50194
Sterimol/B4: 6.02406	Sterimol/L: 14.2715

Surface and Volume Properties
Accessible surface: 455.187	Positive charged surface: 225.858	Negative charged surface: 229.329	Volume: 216.625
Hydrophobic surface: 367.386	Hydrophilic surface: 87.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.