PUBCHEM-ZINC01529876

MMsINC code: MMs02813113

• Type: Neutral
• Formula: C₅H₈O₄
• SMILES: OC(C(=O)C(O)=O)(C)C
• InChI: InChI=1/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)

Potential Energy
Epot(MMFF94)=39.6766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.115 g/mol
• logS: -0.36961
• SlogP: -0.589
• Reactive groups: 0

Topological Properties

• Globularity: 0.239808
• Sterimol/B1: 2.2954
• Sterimol/B2: 3.11553
• Sterimol/B3: 3.43282
• Sterimol/B4: 4.4444
• Sterimol/L: 9.40351

Surface and Volume Properties

• Accessible surface: 294.378
• Positive charged surface: 173.282
• Negative charged surface: 121.095
• Volume: 115.25
• Hydrophobic surface: 94.1782
• Hydrophilic surface: 200.1998

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