PUBCHEM-ZINC01532558

MMsINC code: MMs02813640

• Type: Ionized
• Formula: C₃H₃O₄-
• SMILES: OCC(=O)C(=O)[O-]
• InChI: InChI=1/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=35.0734 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.053 g/mol
• logS: 0.02436
• SlogP: -2.7023
• Reactive groups: 0

Topological Properties

• Globularity: 0.0573337
• Sterimol/B1: 2.38064
• Sterimol/B2: 2.38093
• Sterimol/B3: 3.0886
• Sterimol/B4: 3.75564
• Sterimol/L: 8.72497

Surface and Volume Properties

• Accessible surface: 237.686
• Positive charged surface: 113.292
• Negative charged surface: 124.394
• Volume: 77.5
• Hydrophobic surface: 46.1118
• Hydrophilic surface: 191.5742

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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