PUBCHEM-ZINC01532558

MMsINC code: MMs02813639

• Type: Neutral
• Formula: C₃H₄O₄
• SMILES: OC(=O)C(=O)CO
• InChI: InChI=1/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)

Potential Energy
Epot(MMFF94)=26.0076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.061 g/mol
• logS: 0.28481
• SlogP: -1.3676
• Reactive groups: 0

Topological Properties

• Globularity: 0.0379905
• Sterimol/B1: 2.37476
• Sterimol/B2: 2.37535
• Sterimol/B3: 2.85583
• Sterimol/B4: 3.75322
• Sterimol/L: 9.15424

Surface and Volume Properties

• Accessible surface: 246.431
• Positive charged surface: 143.954
• Negative charged surface: 102.477
• Volume: 81.25
• Hydrophobic surface: 47.7862
• Hydrophilic surface: 198.6448

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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