KEYORGANICS-ZINC04023573

MMsINC code: MMs02116352

• 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/h4,12H,2-3H2,1H3/b6-4-

Potential Energy
Epot(MMFF94)=40.8394 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: 0.0413379
• Sterimol/B1: 2.63786
• Sterimol/B2: 2.63795
• Sterimol/B3: 3.18485
• Sterimol/B4: 3.57298
• Sterimol/L: 12.0235

Surface and Volume Properties

• Accessible surface: 355.055
• Positive charged surface: 174.285
• Negative charged surface: 180.771
• Volume: 149.375
• Hydrophobic surface: 162.893
• Hydrophilic surface: 192.162

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