MMsINC Database Search


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MMsINC code: MMs00621072

Type: Neutral
Formula: C₁₃H₁₈ClNO

SMILES:

Clc1ccc(cc1)CC(=O)NCCC(C)C

InChI:

InChI=1/C13H18ClNO/c1-10(2)7-8-15-13(16)9-11-3-5-12(14)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7795 kcal/mol

Physical Properties
Molecular Weight: 239.746 g/mol	logS: -3.88619	SlogP: 3.04477	Reactive groups: 0

Topological Properties
Globularity: 0.0575503	Sterimol/B1: 2.08916	Sterimol/B2: 2.96827	Sterimol/B3: 3.87243
Sterimol/B4: 5.05039	Sterimol/L: 16.8965

Surface and Volume Properties
Accessible surface: 497.049	Positive charged surface: 299.453	Negative charged surface: 197.596	Volume: 243.125
Hydrophobic surface: 412.503	Hydrophilic surface: 84.546

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.