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MMsINC code: MMs01002009

Type: Ionized
Formula: C₁₂H₉NO₄-2

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1C(C(=O)[O-])C

InChI:

InChI=1/C12H11NO4/c1-6(11(14)15)9-7-4-2-3-5-8(7)13-10(9)12(16)17/h2-6,13H,1H3,(H,14,15)(H,16,17)/p-2/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1855 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -2.55064	SlogP: -0.6152	Reactive groups: 0

Topological Properties
Globularity: 0.122988	Sterimol/B1: 2.08947	Sterimol/B2: 3.76127	Sterimol/B3: 5.37487
Sterimol/B4: 6.66322	Sterimol/L: 10.864

Surface and Volume Properties
Accessible surface: 402.569	Positive charged surface: 181.434	Negative charged surface: 217.481	Volume: 204.875
Hydrophobic surface: 205.884	Hydrophilic surface: 196.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs01002008
CHEMDIV-ZINC06724946