MMsINC Database Search


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MMsINC code: MMs01580918

Type: Neutral
Formula: C₁₁H₁₁Cl₂NO

SMILES:

Clc1cc(Cl)ccc1CC(=O)NC1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2071 kcal/mol

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

Topological Properties
Globularity: 0.0759701	Sterimol/B1: 2.68018	Sterimol/B2: 2.84114	Sterimol/B3: 3.90982
Sterimol/B4: 5.56942	Sterimol/L: 14.2467

Surface and Volume Properties
Accessible surface: 450.048	Positive charged surface: 214.258	Negative charged surface: 235.79	Volume: 217.25
Hydrophobic surface: 367.304	Hydrophilic surface: 82.744

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.