PUBCHEM-ZINC05409919

MMsINC code: MMs03260201

• Type: Tautomer
• 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)=18.2505 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: 5.45937e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09802
• Sterimol/B3: 2.53543
• Sterimol/B4: 4.0474
• Sterimol/L: 8.49152

Surface and Volume Properties

• Accessible surface: 242.354
• Positive charged surface: 132.123
• Negative charged surface: 110.231
• Volume: 86.25
• Hydrophobic surface: 69.5813
• Hydrophilic surface: 172.7727

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