APOLLO-ZINC02584331

MMsINC code: MMs00055618

• Type: Neutral
• Formula: C₄H₅F₅O
• SMILES: FC(F)(C(O)C)C(F)(F)F
• InChI: InChI=1/C4H5F5O/c1-2(10)3(5,6)4(7,8)9/h2,10H,1H3/t2-/m1/s1

Potential Energy
Epot(MMFF94)=41.4285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.073 g/mol
• logS: -1.50154
• SlogP: 2.4046
• Reactive groups: 0

Topological Properties

• Globularity: 0.243656
• Sterimol/B1: 3.03869
• Sterimol/B2: 3.13685
• Sterimol/B3: 3.16439
• Sterimol/B4: 3.64016
• Sterimol/L: 8.59232

Surface and Volume Properties

• Accessible surface: 276.055
• Positive charged surface: 93.7582
• Negative charged surface: 182.297
• Volume: 106.25
• Hydrophobic surface: 67.4112
• Hydrophilic surface: 208.6438

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• 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