PUBCHEM-ZINC05409919

MMsINC code: MMs03260199

• Type: Neutral
• Formula: C₄H₄O₃
• SMILES: O=C/C(/O)=C/C=O
• InChI: InChI=1/C4H4O3/c5-2-1-4(7)3-6/h1-3,7H/b4-1-

Potential Energy
Epot(MMFF94)=9.0404 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.073 g/mol
• logS: 0.16446
• SlogP: -0.1739
• Reactive groups: 1

Topological Properties

• Globularity: 4.55582e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09804
• Sterimol/B3: 2.56532
• Sterimol/B4: 3.84208
• Sterimol/L: 9.25542

Surface and Volume Properties

• Accessible surface: 248.27
• Positive charged surface: 145.67
• Negative charged surface: 102.6
• Volume: 87.5
• Hydrophobic surface: 77.3165
• Hydrophilic surface: 170.9535

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