APOLLO-ZINC04266610

MMsINC code: MMs00057209

• Type: Ionized
• Formula: C₄H₄F₃O₃-
• SMILES: FC(F)(F)C(C(=O)[O-])CO
• InChI: InChI=1/C4H5F3O3/c5-4(6,7)2(1-8)3(9)10/h2,8H,1H2,(H,9,10)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=-19.3357 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.067 g/mol
• logS: -0.48376
• SlogP: -0.673
• Reactive groups: 1

Topological Properties

• Globularity: 0.31834
• Sterimol/B1: 2.54856
• Sterimol/B2: 2.99378
• Sterimol/B3: 3.07313
• Sterimol/B4: 4.30561
• Sterimol/L: 8.26173

Surface and Volume Properties

• Accessible surface: 266.904
• Positive charged surface: 96.2468
• Negative charged surface: 170.657
• Volume: 102.875
• Hydrophobic surface: 60.8064
• Hydrophilic surface: 206.0976

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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