ACROSORGANICS-ZINC04720638

MMsINC code: MMs00018534

• Type: Tautomer
• Formula: C₅H₈O₂
• SMILES: O=C(\C=C(\O)/C)C
• InChI: InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3/b4-3-

Potential Energy
Epot(MMFF94)=23.3833 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.117 g/mol
• logS: -0.11651
• SlogP: 1.0372
• Reactive groups: 1

Topological Properties

• Globularity: 0.0448196
• Sterimol/B1: 2.37579
• Sterimol/B2: 2.42463
• Sterimol/B3: 2.51207
• Sterimol/B4: 4.01801
• Sterimol/L: 9.30352

Surface and Volume Properties

• Accessible surface: 279.555
• Positive charged surface: 167.708
• Negative charged surface: 111.847
• Volume: 104.25
• Hydrophobic surface: 201.866
• Hydrophilic surface: 77.689

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