PUBCHEM-ZINC05855099

MMsINC code: MMs03419179

• Type: Tautomer
• Formula: C₅H₇FO₂
• SMILES: FC/C(/O)=C\C(=O)C
• InChI: InChI=1/C5H7FO2/c1-4(7)2-5(8)3-6/h2,8H,3H2,1H3/b5-2+

Potential Energy
Epot(MMFF94)=33.0278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.107 g/mol
• logS: -0.43284
• SlogP: 0.9868
• Reactive groups: 1

Topological Properties

• Globularity: 0.0626937
• Sterimol/B1: 2.34428
• Sterimol/B2: 2.65228
• Sterimol/B3: 3.15067
• Sterimol/B4: 3.34319
• Sterimol/L: 8.83083

Surface and Volume Properties

• Accessible surface: 278.996
• Positive charged surface: 155.148
• Negative charged surface: 123.848
• Volume: 105.5
• Hydrophobic surface: 155.899
• Hydrophilic surface: 123.097

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