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MMsINC code: MMs02357329

Type: Ionized
Formula: C₁₃H₁₁NO₄-2

SMILES:

O=C([O-])Cc1c2c([nH]c1CCC(=O)[O-])cccc2

InChI:

InChI=1/C13H13NO4/c15-12(16)6-5-11-9(7-13(17)18)8-3-1-2-4-10(8)14-11/h1-4,14H,5-7H2,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.36 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -2.29226	SlogP: -0.85726	Reactive groups: 0

Topological Properties
Globularity: 0.0436388	Sterimol/B1: 2.69176	Sterimol/B2: 3.78822	Sterimol/B3: 4.07646
Sterimol/B4: 6.17061	Sterimol/L: 13.5567

Surface and Volume Properties
Accessible surface: 448.715	Positive charged surface: 212.301	Negative charged surface: 231.848	Volume: 221.125
Hydrophobic surface: 252.83	Hydrophilic surface: 195.885

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:

MMs02357328
NCID-ZINC01735234