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MMsINC code: MMs03372446

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)CCc1ccc(cc1)-c1ccccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2742 kcal/mol

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

Topological Properties
Globularity: 0.0450708	Sterimol/B1: 2.46804	Sterimol/B2: 2.47609	Sterimol/B3: 3.73206
Sterimol/B4: 5.86386	Sterimol/L: 16.2914

Surface and Volume Properties
Accessible surface: 477.769	Positive charged surface: 282.231	Negative charged surface: 191.638	Volume: 244
Hydrophobic surface: 336.477	Hydrophilic surface: 141.292

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

MMs03372447
PUBCHEM-ZINC05757204