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MMsINC code: MMs02659115

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

OC(=O)c1ccc(nc1C)-c1ccccc1

InChI:

InChI=1/C13H11NO2/c1-9-11(13(15)16)7-8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7426 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.80471	SlogP: 2.75522	Reactive groups: 0

Topological Properties
Globularity: 0.00584978	Sterimol/B1: 2.10783	Sterimol/B2: 2.2962	Sterimol/B3: 2.50459
Sterimol/B4: 6.13637	Sterimol/L: 13.8849

Surface and Volume Properties
Accessible surface: 418.766	Positive charged surface: 235.789	Negative charged surface: 177.666	Volume: 205.875
Hydrophobic surface: 322.967	Hydrophilic surface: 95.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02659116
PUBCHEM-ZINC00340695