NCID-ZINC05339702

MMsINC code: MMs02452616

• Type: Ionized
• Formula: C₅H₄O₄-2
• SMILES: O=C([O-])C\C=C/C(=O)[O-]
• InChI: InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/b2-1-

Potential Energy
Epot(MMFF94)=31.7401 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.083 g/mol
• logS: -0.49086
• SlogP: -2.5675
• Reactive groups: 0

Topological Properties

• Globularity: 0.100246
• Sterimol/B1: 2.54496
• Sterimol/B2: 2.88998
• Sterimol/B3: 3.44273
• Sterimol/B4: 3.64245
• Sterimol/L: 9.95841

Surface and Volume Properties

• Accessible surface: 283.265
• Positive charged surface: 107.845
• Negative charged surface: 175.42
• Volume: 106.25
• Hydrophobic surface: 71.0494
• Hydrophilic surface: 212.2156

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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