MMsINC Database Search


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MMsINC code: MMs03274888

Type: Neutral
Formula: C₁₂H₁₆ClNO

SMILES:

Clc1cc(ccc1)CCNC(=O)CCC

InChI:

InChI=1/C12H16ClNO/c1-2-4-12(15)14-8-7-10-5-3-6-11(13)9-10/h3,5-6,9H,2,4,7-8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1331 kcal/mol

Physical Properties
Molecular Weight: 225.719 g/mol	logS: -3.05112	SlogP: 2.79877	Reactive groups: 0

Topological Properties
Globularity: 0.0489886	Sterimol/B1: 3.05249	Sterimol/B2: 3.37514	Sterimol/B3: 3.72182
Sterimol/B4: 4.67558	Sterimol/L: 15.9187

Surface and Volume Properties
Accessible surface: 472.648	Positive charged surface: 277.403	Negative charged surface: 195.246	Volume: 226.25
Hydrophobic surface: 402.758	Hydrophilic surface: 69.89

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.