MMsINC Database Search


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MMsINC code: MMs00172344

Type: Neutral
Formula: C₁₃H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)N1CC(OC(C1)C)C

InChI:

InChI=1/C13H16ClNO2/c1-9-7-15(8-10(2)17-9)13(16)11-3-5-12(14)6-4-11/h3-6,9-10H,7-8H2,1-2H3/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0939 kcal/mol

Physical Properties
Molecular Weight: 253.729 g/mol	logS: -3.10521	SlogP: 2.5894	Reactive groups: 0

Topological Properties
Globularity: 0.0949831	Sterimol/B1: 1.969	Sterimol/B2: 2.57899	Sterimol/B3: 3.67284
Sterimol/B4: 7.31279	Sterimol/L: 14.5248

Surface and Volume Properties
Accessible surface: 473.65	Positive charged surface: 271.802	Negative charged surface: 201.848	Volume: 241.5
Hydrophobic surface: 390.588	Hydrophilic surface: 83.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.