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MMsINC code: MMs00059323

Type: Ionized
Formula: C₁₂H₉NO₄-2

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CCC(=O)[O-]

InChI:

InChI=1/C12H11NO4/c14-10(15)6-5-8-7-3-1-2-4-9(7)13-11(8)12(16)17/h1-4,13H,5-6H2,(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5262 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -2.23079	SlogP: -0.78613	Reactive groups: 0

Topological Properties
Globularity: 0.0693134	Sterimol/B1: 2.54336	Sterimol/B2: 2.71378	Sterimol/B3: 3.34813
Sterimol/B4: 7.97429	Sterimol/L: 11.9337

Surface and Volume Properties
Accessible surface: 415.441	Positive charged surface: 192.469	Negative charged surface: 219.343	Volume: 202.625
Hydrophobic surface: 212.088	Hydrophilic surface: 203.353

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:

MMs00059322
ASINEX-ZINC00013213