APOLLO-ZINC02584305

MMsINC code: MMs00055612

• Type: Neutral
• Formula: C₄H₅F₃O₃
• 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)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=-9.94429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.075 g/mol
• logS: -0.22331
• SlogP: 0.6617
• Reactive groups: 1

Topological Properties

• Globularity: 0.169825
• Sterimol/B1: 2.7649
• Sterimol/B2: 3.00474
• Sterimol/B3: 3.06814
• Sterimol/B4: 4.34609
• Sterimol/L: 9.07235

Surface and Volume Properties

• Accessible surface: 281.137
• Positive charged surface: 136.94
• Negative charged surface: 144.197
• Volume: 107.5
• Hydrophobic surface: 56.0748
• Hydrophilic surface: 225.0622

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