MMsINC Database Search


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MMsINC code: MMs02684134

Type: Neutral
Formula: C₁₃H₁₈ClNO₂

SMILES:

Clc1cc(ccc1OCC)C(=O)NC(C)(C)C

InChI:

InChI=1/C13H18ClNO2/c1-5-17-11-7-6-9(8-10(11)14)12(16)15-13(2,3)4/h6-8H,5H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2324 kcal/mol

Physical Properties
Molecular Weight: 255.745 g/mol	logS: -3.62452	SlogP: 3.267	Reactive groups: 0

Topological Properties
Globularity: 0.0417737	Sterimol/B1: 3.62274	Sterimol/B2: 3.62554	Sterimol/B3: 3.95685
Sterimol/B4: 4.93993	Sterimol/L: 15.7288

Surface and Volume Properties
Accessible surface: 496.64	Positive charged surface: 296.167	Negative charged surface: 200.473	Volume: 251.5
Hydrophobic surface: 395.614	Hydrophilic surface: 101.026

Pharmacophoric Properties
Hydrogen bond donors: 1	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.