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MMsINC code: MMs00881265

Type: Ionized
Formula: C₁₁H₇NO₄-2

SMILES:

O=C([O-])c1n(c2c(c1)cccc2)CC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6215 kcal/mol

Physical Properties
Molecular Weight: 217.18 g/mol	logS: -2.20785	SlogP: -0.9789	Reactive groups: 0

Topological Properties
Globularity: 0.0690228	Sterimol/B1: 2.77713	Sterimol/B2: 3.75855	Sterimol/B3: 4.37653
Sterimol/B4: 5.57729	Sterimol/L: 11.0579

Surface and Volume Properties
Accessible surface: 390.183	Positive charged surface: 152.859	Negative charged surface: 231.291	Volume: 187.625
Hydrophobic surface: 218.526	Hydrophilic surface: 171.657

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs00881264
CHEMDIV-ZINC02489367