APOLLO-ZINC02379686

MMsINC code: MMs00051534

• Type: Ionized
• Formula: C₃HF₄O₂-
• SMILES: FC(C(=O)[O-])C(F)(F)F
• InChI: InChI=1/C3H2F4O2/c4-1(2(8)9)3(5,6)7/h1H,(H,8,9)/p-1/t1-/m1/s1

Potential Energy
Epot(MMFF94)=10.3925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.031 g/mol
• logS: -1.25351
• SlogP: 0.4765
• Reactive groups: 1

Topological Properties

• Globularity: 0.417979
• Sterimol/B1: 2.44563
• Sterimol/B2: 2.73853
• Sterimol/B3: 3.14945
• Sterimol/B4: 3.41727
• Sterimol/L: 7.41113

Surface and Volume Properties

• Accessible surface: 239.67
• Positive charged surface: 44.7404
• Negative charged surface: 194.929
• Volume: 81.125
• Hydrophobic surface: 24.298
• Hydrophilic surface: 215.372

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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