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MMsINC code: MMs03805731

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

Oc1ccc2c(cccc2)c1\C=N\CC(O)=O

InChI:

InChI=1/C13H11NO3/c15-12-6-5-9-3-1-2-4-10(9)11(12)7-14-8-13(16)17/h1-7,15H,8H2,(H,16,17)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0208 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -2.99753	SlogP: 2.0489	Reactive groups: 0

Topological Properties
Globularity: 0.0383137	Sterimol/B1: 3.07283	Sterimol/B2: 3.17505	Sterimol/B3: 3.31492
Sterimol/B4: 6.60179	Sterimol/L: 13.7282

Surface and Volume Properties
Accessible surface: 443.835	Positive charged surface: 261.514	Negative charged surface: 171.25	Volume: 215.625
Hydrophobic surface: 292.861	Hydrophilic surface: 150.974

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03805732
PUBCHEM-ZINC06576412