MMsINC Database Search


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MMsINC code: MMs00113078

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

o1cccc1C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C13H13NO2/c1-10(11-6-3-2-4-7-11)14-13(15)12-8-5-9-16-12/h2-10H,1H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7908 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -3.37769	SlogP: 2.8661	Reactive groups: 0

Topological Properties
Globularity: 0.0823314	Sterimol/B1: 2.1329	Sterimol/B2: 2.33826	Sterimol/B3: 4.53293
Sterimol/B4: 6.13033	Sterimol/L: 14.0284

Surface and Volume Properties
Accessible surface: 452.365	Positive charged surface: 238.05	Negative charged surface: 214.314	Volume: 216.5
Hydrophobic surface: 385.34	Hydrophilic surface: 67.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.