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MMsINC code: MMs00001818

Type: Ionized
Formula: C₁₂H₉NO₄-2

SMILES:

O=C([O-])c1cc2c([nH]c(C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C12H11NO4/c1-6-8(5-11(14)15)9-4-7(12(16)17)2-3-10(9)13-6/h2-4,13H,5H2,1H3,(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)=46.4242 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -2.50934	SlogP: -0.86781	Reactive groups: 0

Topological Properties
Globularity: 0.0430774	Sterimol/B1: 2.65536	Sterimol/B2: 3.16546	Sterimol/B3: 3.82995
Sterimol/B4: 5.54442	Sterimol/L: 12.773

Surface and Volume Properties
Accessible surface: 413.133	Positive charged surface: 180.889	Negative charged surface: 227.502	Volume: 202.125
Hydrophobic surface: 214.847	Hydrophilic surface: 198.286

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:

MMs00001817
ACDBLOCKS-ZINC03881816