APOLLO-ZINC02379686

MMsINC code: MMs00051533

• Type: Neutral
• Formula: C₃H₂F₄O₂
• 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)/t1-/m1/s1

Potential Energy
Epot(MMFF94)=9.57125 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.039 g/mol
• logS: -0.99306
• SlogP: 1.8112
• Reactive groups: 1

Topological Properties

• Globularity: 0.21374
• Sterimol/B1: 2.21146
• Sterimol/B2: 2.70252
• Sterimol/B3: 2.98526
• Sterimol/B4: 3.55028
• Sterimol/L: 8.34468

Surface and Volume Properties

• Accessible surface: 251.454
• Positive charged surface: 69.9471
• Negative charged surface: 181.507
• Volume: 86
• Hydrophobic surface: 17.8536
• Hydrophilic surface: 233.6004

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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