APOLLO-ZINC01686792

MMsINC code: MMs00049800

• Type: Neutral
• Formula: C₃H₃F₃O₃
• SMILES: FC(F)(F)C(O)C(O)=O
• InChI: InChI=1/C3H3F3O3/c4-3(5,6)1(7)2(8)9/h1,7H,(H,8,9)/t1-/m0/s1

Potential Energy
Epot(MMFF94)=19.8409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.048 g/mol
• logS: -0.46683
• SlogP: 0.4141
• Reactive groups: 1

Topological Properties

• Globularity: 0.245895
• Sterimol/B1: 2.53899
• Sterimol/B2: 3.06756
• Sterimol/B3: 3.63974
• Sterimol/B4: 3.78877
• Sterimol/L: 8.0262

Surface and Volume Properties

• Accessible surface: 254.93
• Positive charged surface: 92.7676
• Negative charged surface: 162.162
• Volume: 89.625
• Hydrophobic surface: 19.1963
• Hydrophilic surface: 235.7337

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