PUBCHEM-ZINC05157512

MMsINC code: MMs03213959

• Type: Neutral
• Formula: C₄H₄O₃
• SMILES: OC(=O)C(=O)C=C
• InChI: InChI=1/C4H4O3/c1-2-3(5)4(6)7/h2H,1H2,(H,6,7)

Potential Energy
Epot(MMFF94)=26.8971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.073 g/mol
• logS: -0.41396
• SlogP: -0.1739
• Reactive groups: 1

Topological Properties

• Globularity: 2.7933e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09719
• Sterimol/B3: 3.26024
• Sterimol/B4: 3.26034
• Sterimol/L: 9.38997

Surface and Volume Properties

• Accessible surface: 250.666
• Positive charged surface: 115.604
• Negative charged surface: 135.061
• Volume: 87.875
• Hydrophobic surface: 70.9402
• Hydrophilic surface: 179.7258

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