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MMsINC code: MMs01251946

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

OC(=O)CCCCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H17NO2/c16-14(17)9-3-1-2-6-11-10-15-13-8-5-4-7-12(11)13/h4-5,7-8,10,15H,1-3,6,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2679 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.81978	SlogP: 3.35537	Reactive groups: 0

Topological Properties
Globularity: 0.056172	Sterimol/B1: 2.52934	Sterimol/B2: 3.0651	Sterimol/B3: 3.8914
Sterimol/B4: 6.78802	Sterimol/L: 15.9004

Surface and Volume Properties
Accessible surface: 486.638	Positive charged surface: 310.005	Negative charged surface: 171.914	Volume: 239
Hydrophobic surface: 340.965	Hydrophilic surface: 145.673

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01251947
ENAMINE-ZINC02566960