MMsINC Database Search


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MMsINC code: MMs02148955

Type: Neutral
Formula: C₁₃H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)N1CCOCC1(C)C

InChI:

InChI=1/C13H16ClNO2/c1-13(2)9-17-8-7-15(13)12(16)10-3-5-11(14)6-4-10/h3-6H,7-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.959 kcal/mol

Physical Properties
Molecular Weight: 253.729 g/mol	logS: -3.10521	SlogP: 2.591	Reactive groups: 0

Topological Properties
Globularity: 0.141405	Sterimol/B1: 2.00495	Sterimol/B2: 3.60998	Sterimol/B3: 3.79067
Sterimol/B4: 6.49029	Sterimol/L: 13.5154

Surface and Volume Properties
Accessible surface: 449.844	Positive charged surface: 264.595	Negative charged surface: 185.249	Volume: 236.25
Hydrophobic surface: 387.108	Hydrophilic surface: 62.736

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.