APOLLO-ZINC02584331

MMsINC code: MMs00055619

• Type: Ionized
• Formula: C₄H₄F₅O-
• SMILES: FC(F)(C([O-])C)C(F)(F)F
• InChI: InChI=1/C4H4F5O/c1-2(10)3(5,6)4(7,8)9/h2H,1H3/q-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=49.5244 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 163.065 g/mol
• logS: -1.57306
• SlogP: 2.8428
• Reactive groups: 0

Topological Properties

• Globularity: 0.190645
• Sterimol/B1: 2.68582
• Sterimol/B2: 2.77894
• Sterimol/B3: 3.00151
• Sterimol/B4: 3.77018
• Sterimol/L: 8.63571

Surface and Volume Properties

• Accessible surface: 272.458
• Positive charged surface: 72.7979
• Negative charged surface: 199.66
• Volume: 102
• Hydrophobic surface: 74.8087
• Hydrophilic surface: 197.6493

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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