NCID-ZINC01706619

MMsINC code: MMs02335077

• Type: Neutral
• Formula: C₃H₄O₄
• SMILES: O(C(=O)C(O)=O)C
• InChI: InChI=1/C3H4O4/c1-7-3(6)2(4)5/h1H3,(H,4,5)

Potential Energy
Epot(MMFF94)=30.3049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.061 g/mol
• logS: 0.00545
• SlogP: -0.756
• Reactive groups: 0

Topological Properties

• Globularity: 0.0319219
• Sterimol/B1: 2.37496
• Sterimol/B2: 2.37503
• Sterimol/B3: 3.14126
• Sterimol/B4: 3.24444
• Sterimol/L: 9.21652

Surface and Volume Properties

• Accessible surface: 251.554
• Positive charged surface: 158.729
• Negative charged surface: 92.8249
• Volume: 83.5
• Hydrophobic surface: 93.2429
• Hydrophilic surface: 158.3111

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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