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MMsINC code: MMs03372420

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)CCc1ccccc1-c1cc(N)ccc1

InChI:

InChI=1/C15H15NO2/c16-13-6-3-5-12(10-13)14-7-2-1-4-11(14)8-9-15(17)18/h1-7,10H,8-9,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4369 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.44493	SlogP: 2.95297	Reactive groups: 0

Topological Properties
Globularity: 0.217471	Sterimol/B1: 3.29957	Sterimol/B2: 3.56785	Sterimol/B3: 4.33013
Sterimol/B4: 7.57006	Sterimol/L: 12.1523

Surface and Volume Properties
Accessible surface: 462.632	Positive charged surface: 277.037	Negative charged surface: 182.944	Volume: 240.5
Hydrophobic surface: 307.822	Hydrophilic surface: 154.81

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

MMs03372421
PUBCHEM-ZINC05757186