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MMsINC code: MMs01533008

Type: Neutral
Formula: C₁₂H₉NO₄

SMILES:

O=C1N(CC=C)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C12H9NO4/c1-2-5-13-10(14)8-4-3-7(12(16)17)6-9(8)11(13)15/h2-4,6H,1,5H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2189 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -2.40036	SlogP: 1.1668	Reactive groups: 0

Topological Properties
Globularity: 0.0416762	Sterimol/B1: 2.43824	Sterimol/B2: 3.03217	Sterimol/B3: 3.65202
Sterimol/B4: 5.22189	Sterimol/L: 14.2048

Surface and Volume Properties
Accessible surface: 426.78	Positive charged surface: 227.756	Negative charged surface: 199.024	Volume: 206.625
Hydrophobic surface: 197.628	Hydrophilic surface: 229.152

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01533009
ENAMINE-ZINC04200291