NCID-ZINC04552331

MMsINC code: MMs02391169

• Type: Tautomer
• Formula: C₅H₈O₂
• SMILES: O=C\C(=C(/O)\C)\C
• InChI: InChI=1/C5H8O2/c1-4(3-6)5(2)7/h3,7H,1-2H3/b5-4+

Potential Energy
Epot(MMFF94)=24.9699 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.117 g/mol
• logS: 0.1727
• SlogP: 1.0372
• Reactive groups: 1

Topological Properties

• Globularity: 0.0748064
• Sterimol/B1: 2.31414
• Sterimol/B2: 2.49608
• Sterimol/B3: 2.97663
• Sterimol/B4: 4.5155
• Sterimol/L: 8.08673

Surface and Volume Properties

• Accessible surface: 270.397
• Positive charged surface: 165.978
• Negative charged surface: 104.419
• Volume: 103.75
• Hydrophobic surface: 168.729
• Hydrophilic surface: 101.668

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