PUBCHEM-ZINC05114132

MMsINC code: MMs03202217

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

Potential Energy
Epot(MMFF94)=8.0514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.09 g/mol
• logS: 0.18965
• SlogP: 0.6471
• Reactive groups: 1

Topological Properties

• Globularity: 0.0442401
• Sterimol/B1: 2.09683
• Sterimol/B2: 2.51271
• Sterimol/B3: 2.69319
• Sterimol/B4: 3.79883
• Sterimol/L: 8.67965

Surface and Volume Properties

• Accessible surface: 246.686
• Positive charged surface: 145.18
• Negative charged surface: 101.505
• Volume: 88
• Hydrophobic surface: 138.606
• Hydrophilic surface: 108.08

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