APOLLO-ZINC02584305

MMsINC code: MMs00055613

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=-19.3359 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: 0.318283
• Sterimol/B1: 2.54725
• Sterimol/B2: 2.99381
• Sterimol/B3: 3.07312
• Sterimol/B4: 4.30574
• Sterimol/L: 8.26249

Surface and Volume Properties

• Accessible surface: 267.484
• Positive charged surface: 96.5717
• Negative charged surface: 170.913
• Volume: 102.75
• Hydrophobic surface: 61.5344
• Hydrophilic surface: 205.9496

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