APOLLO-ZINC02046191

MMsINC code: MMs00050184

• Type: Neutral
• Formula: C₄H₅F₃O₃
• SMILES: FC(F)(F)C(O)CC(O)=O
• InChI: InChI=1/C4H5F3O3/c5-4(6,7)2(8)1-3(9)10/h2,8H,1H2,(H,9,10)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=21.8029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.075 g/mol
• logS: -0.34875
• SlogP: 0.8042
• Reactive groups: 0

Topological Properties

• Globularity: 0.163424
• Sterimol/B1: 2.57034
• Sterimol/B2: 2.62126
• Sterimol/B3: 3.19873
• Sterimol/B4: 3.92868
• Sterimol/L: 9.60098

Surface and Volume Properties

• Accessible surface: 283.35
• Positive charged surface: 117.261
• Negative charged surface: 166.089
• Volume: 108.625
• Hydrophobic surface: 48.2449
• Hydrophilic surface: 235.1051

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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