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MMsINC code: MMs00060894

Type: Ionized
Formula: C₁₁H₇NO₄-2

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)[O-]

InChI:

InChI=1/C11H9NO4/c13-9(14)5-7-6-3-1-2-4-8(6)12-10(7)11(15)16/h1-4,12H,5H2,(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)=43.4347 kcal/mol

Physical Properties
Molecular Weight: 217.18 g/mol	logS: -2.34887	SlogP: -1.17623	Reactive groups: 0

Topological Properties
Globularity: 0.0455819	Sterimol/B1: 2.60467	Sterimol/B2: 3.63727	Sterimol/B3: 4.1039
Sterimol/B4: 6.23955	Sterimol/L: 11.1512

Surface and Volume Properties
Accessible surface: 387.596	Positive charged surface: 163.004	Negative charged surface: 219.932	Volume: 185.25
Hydrophobic surface: 195.793	Hydrophilic surface: 191.803

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00060893
ASINEX-ZINC00034354