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MMsINC code: MMs02851293

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O(Cc1ccccc1)C(=O)CCN1CC1

InChI:

InChI=1/C12H15NO2/c14-12(6-7-13-8-9-13)15-10-11-4-2-1-3-5-11/h1-5H,6-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4149 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.69526	SlogP: 1.7019	Reactive groups: 1

Topological Properties
Globularity: 0.0466147	Sterimol/B1: 2.13191	Sterimol/B2: 3.56178	Sterimol/B3: 3.86789
Sterimol/B4: 4.05689	Sterimol/L: 15.6885

Surface and Volume Properties
Accessible surface: 465.57	Positive charged surface: 283.483	Negative charged surface: 182.087	Volume: 215
Hydrophobic surface: 413.325	Hydrophilic surface: 52.245

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

MMs02851294
PUBCHEM-ZINC02014862