MMsINC Database Search


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MMsINC code: MMs00701097

Type: Neutral
Formula: C₁₂H₁₆ClNO

SMILES:

Clc1cc(NC(=O)CCCC)c(cc1)C

InChI:

InChI=1/C12H16ClNO/c1-3-4-5-12(15)14-11-8-10(13)7-6-9(11)2/h6-8H,3-5H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9563 kcal/mol

Physical Properties
Molecular Weight: 225.719 g/mol	logS: -3.7213	SlogP: 3.77712	Reactive groups: 0

Topological Properties
Globularity: 0.0261479	Sterimol/B1: 2.54702	Sterimol/B2: 3.0958	Sterimol/B3: 4.63424
Sterimol/B4: 5.37694	Sterimol/L: 14.5966

Surface and Volume Properties
Accessible surface: 461.708	Positive charged surface: 276.2	Negative charged surface: 185.508	Volume: 222.875
Hydrophobic surface: 405.96	Hydrophilic surface: 55.748

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.