MMsINC Database Search


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MMsINC code: MMs00120275

Type: Neutral
Formula: C₁₁H₁₂ClNO

SMILES:

Clc1ccc(cc1)C(=O)N1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0801 kcal/mol

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

Topological Properties
Globularity: 0.058355	Sterimol/B1: 2.34863	Sterimol/B2: 3.14401	Sterimol/B3: 3.77593
Sterimol/B4: 4.96444	Sterimol/L: 13.2093

Surface and Volume Properties
Accessible surface: 407.071	Positive charged surface: 229.108	Negative charged surface: 177.963	Volume: 198
Hydrophobic surface: 369.381	Hydrophilic surface: 37.69

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.