MMsINC Database Search


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MMsINC code: MMs00079224

Type: Neutral
Formula: C₁₁H₁₂ClNO

SMILES:

Clc1cc(ccc1)C(=O)N1CCCC1

InChI:

InChI=1/C11H12ClNO/c12-10-5-3-4-9(8-10)11(14)13-6-1-2-7-13/h3-5,8H,1-2,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9017 kcal/mol

Physical Properties
Molecular Weight: 209.676 g/mol	logS: -2.71169	SlogP: 2.576	Reactive groups: 0

Topological Properties
Globularity: 0.0608919	Sterimol/B1: 2.96365	Sterimol/B2: 3.2137	Sterimol/B3: 3.50809
Sterimol/B4: 5.80764	Sterimol/L: 12.0659

Surface and Volume Properties
Accessible surface: 404.611	Positive charged surface: 226.93	Negative charged surface: 177.682	Volume: 196.375
Hydrophobic surface: 367.07	Hydrophilic surface: 37.541

Pharmacophoric Properties
Hydrogen bond donors: 0	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.