APOLLO-ZINC02565728

MMsINC code: MMs00054168

• Type: Neutral
• Formula: C₄H₄F₆O
• SMILES: FC(F)(C(F)(F)C(F)F)CO
• InChI: InChI=1/C4H4F6O/c5-2(6)4(9,10)3(7,8)1-11/h2,11H,1H2

Potential Energy
Epot(MMFF94)=39.9885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.063 g/mol
• logS: -1.32279
• SlogP: 2.7741
• Reactive groups: 0

Topological Properties

• Globularity: 0.201096
• Sterimol/B1: 2.91
• Sterimol/B2: 3.04381
• Sterimol/B3: 3.15743
• Sterimol/B4: 3.35013
• Sterimol/L: 8.73468

Surface and Volume Properties

• Accessible surface: 286.038
• Positive charged surface: 106.63
• Negative charged surface: 179.408
• Volume: 109.375
• Hydrophobic surface: 62.5511
• Hydrophilic surface: 223.4869

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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