KEYORGANICS-ZINC04023573

MMsINC code: MMs02116354

• Type: Tautomer
• Formula: C₇H₉F₃O₂
• SMILES: FC(F)(F)C(=O)\C=C(/O)\CCC
• InChI: InChI=1/C7H9F3O2/c1-2-3-5(11)4-6(12)7(8,9)10/h4,11H,2-3H2,1H3/b5-4+

Potential Energy
Epot(MMFF94)=58.1555 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.141 g/mol
• logS: -1.90913
• SlogP: 2.7797
• Reactive groups: 1

Topological Properties

• Globularity: 0.106954
• Sterimol/B1: 2.68528
• Sterimol/B2: 2.89165
• Sterimol/B3: 3.05064
• Sterimol/B4: 5.52321
• Sterimol/L: 10.2349

Surface and Volume Properties

• Accessible surface: 344.654
• Positive charged surface: 159.72
• Negative charged surface: 184.934
• Volume: 146.75
• Hydrophobic surface: 152.391
• Hydrophilic surface: 192.263

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