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MMsINC code: MMs00842063

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)C(Cc1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C15H15NO2/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4566 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -2.84056	SlogP: 2.67967	Reactive groups: 0

Topological Properties
Globularity: 0.0668982	Sterimol/B1: 2.68319	Sterimol/B2: 3.53764	Sterimol/B3: 3.62808
Sterimol/B4: 4.01508	Sterimol/L: 15.0294

Surface and Volume Properties
Accessible surface: 467.354	Positive charged surface: 282.512	Negative charged surface: 184.842	Volume: 241
Hydrophobic surface: 337.802	Hydrophilic surface: 129.552

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00842064
CHEMDIV-ZINC00216998