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MMsINC code: MMs02813269

Type: Neutral
Formula: C₁₁H₉NO₄

SMILES:

Oc1cc2c([nH]cc2CC(=O)C(O)=O)cc1

InChI:

InChI=1/C11H9NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,12-13H,3H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5722 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -1.67505	SlogP: 1.06967	Reactive groups: 0

Topological Properties
Globularity: 0.0695924	Sterimol/B1: 3.03093	Sterimol/B2: 3.22908	Sterimol/B3: 4.05558
Sterimol/B4: 5.26797	Sterimol/L: 12.5942

Surface and Volume Properties
Accessible surface: 412.624	Positive charged surface: 232.799	Negative charged surface: 176.243	Volume: 191.5
Hydrophobic surface: 181.308	Hydrophilic surface: 231.316

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02813270
PUBCHEM-ZINC01530252