NCID-ZINC05012291

MMsINC code: MMs02428011

• Type: Tautomer
• Formula: C₄H₆O₂
• SMILES: O=C\C(=C\O)\C
• InChI: InChI=1/C4H6O2/c1-4(2-5)3-6/h2-3,5H,1H3/b4-2-

Potential Energy
Epot(MMFF94)=12.1911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.09 g/mol
• logS: 0.47886
• SlogP: 0.6471
• Reactive groups: 1

Topological Properties

• Globularity: 0.0530976
• Sterimol/B1: 2.09799
• Sterimol/B2: 2.51211
• Sterimol/B3: 2.52474
• Sterimol/B4: 4.50878
• Sterimol/L: 7.9969

Surface and Volume Properties

• Accessible surface: 247.94
• Positive charged surface: 150.538
• Negative charged surface: 97.4027
• Volume: 87.25
• Hydrophobic surface: 139.478
• Hydrophilic surface: 108.462

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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