PUBCHEM-ZINC05112313

MMsINC code: MMs03200793

• Type: Neutral
• Formula: C₄H₂O₃
• SMILES: OC(=O)C(=O)C#C
• InChI: InChI=1/C4H2O3/c1-2-3(5)4(6)7/h1H,(H,6,7)

Potential Energy
Epot(MMFF94)=22.7276 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 98.057 g/mol
• logS: -0.83638
• SlogP: -0.726692
• Reactive groups: 0

Topological Properties

• Globularity: 2.47206e-07
• Sterimol/B1: 2.077
• Sterimol/B2: 2.07727
• Sterimol/B3: 2.99424
• Sterimol/B4: 3.84437
• Sterimol/L: 9.34219

Surface and Volume Properties

• Accessible surface: 253.013
• Positive charged surface: 84.684
• Negative charged surface: 168.329
• Volume: 84.125
• Hydrophobic surface: 102.928
• Hydrophilic surface: 150.085

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