APOLLO-ZINC02046191

MMsINC code: MMs00050185

• Type: Ionized
• Formula: C₄H₄F₃O₃-
• 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)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=10.7421 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.067 g/mol
• logS: -0.6092
• SlogP: -0.5305
• Reactive groups: 0

Topological Properties

• Globularity: 0.168406
• Sterimol/B1: 2.46157
• Sterimol/B2: 2.57254
• Sterimol/B3: 3.05608
• Sterimol/B4: 4.06418
• Sterimol/L: 8.93146

Surface and Volume Properties

• Accessible surface: 271.628
• Positive charged surface: 83.9836
• Negative charged surface: 187.645
• Volume: 100.875
• Hydrophobic surface: 47.7191
• Hydrophilic surface: 223.9089

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