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MMsINC code: MMs02216988

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O(C(=O)CCCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C13H15NO2/c1-16-13(15)8-4-5-10-9-14-12-7-3-2-6-11(10)12/h2-3,6-7,9,14H,4-5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8174 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.20167	SlogP: 2.66357	Reactive groups: 1

Topological Properties
Globularity: 0.0688539	Sterimol/B1: 2.32931	Sterimol/B2: 3.87939	Sterimol/B3: 4.18174
Sterimol/B4: 5.39134	Sterimol/L: 14.9452

Surface and Volume Properties
Accessible surface: 458.067	Positive charged surface: 312.101	Negative charged surface: 141.047	Volume: 219.125
Hydrophobic surface: 368.002	Hydrophilic surface: 90.065

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.