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MMsINC code: MMs02813236

Type: Ionized
Formula: C₆H₃O₇-3

SMILES:

O=C(C(CC(=O)[O-])C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1237 kcal/mol

Physical Properties
Molecular Weight: 187.083 g/mol	logS: -0.32916	SlogP: -5.1885	Reactive groups: 0

Topological Properties
Globularity: 0.22537	Sterimol/B1: 2.54787	Sterimol/B2: 3.11218	Sterimol/B3: 3.7606
Sterimol/B4: 4.79548	Sterimol/L: 10.7494

Surface and Volume Properties
Accessible surface: 324.826	Positive charged surface: 90.177	Negative charged surface: 234.649	Volume: 133.625
Hydrophobic surface: 35.1779	Hydrophilic surface: 289.6481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 6	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:

MMs02813235
PUBCHEM-ZINC01530146