ENAMINE-ZINC03163713

MMsINC code: MMs01291828

• Type: Ionized
• Formula: C₄H₄F₃O₂-
• SMILES: FC(F)(F)C([O-])CC=O
• InChI: InChI=1/C4H4F3O2/c5-4(6,7)3(9)1-2-8/h2-3H,1H2/q-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=36.1246 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.068 g/mol
• logS: -0.45698
• SlogP: 1.3567
• Reactive groups: 1

Topological Properties

• Globularity: 0.167039
• Sterimol/B1: 2.21911
• Sterimol/B2: 2.76151
• Sterimol/B3: 3.47525
• Sterimol/B4: 3.78659
• Sterimol/L: 9.17116

Surface and Volume Properties

• Accessible surface: 266.988
• Positive charged surface: 91.0443
• Negative charged surface: 175.944
• Volume: 97.25
• Hydrophobic surface: 69.958
• Hydrophilic surface: 197.03

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1