PUBCHEM-ZINC06854825

MMsINC code: MMs03874490

• Type: Neutral
• Formula: C₄H₄F₄O₃
• SMILES: FC(F)(C(F)(F)CO)C(O)=O
• InChI: InChI=1/C4H4F4O3/c5-3(6,1-9)4(7,8)2(10)11/h9H,1H2,(H,10,11)

Potential Energy
Epot(MMFF94)=45.6687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.065 g/mol
• logS: -0.79052
• SlogP: 1.1737
• Reactive groups: 1

Topological Properties

• Globularity: 0.139986
• Sterimol/B1: 2.54711
• Sterimol/B2: 2.94515
• Sterimol/B3: 3.0147
• Sterimol/B4: 3.09156
• Sterimol/L: 9.58228

Surface and Volume Properties

• Accessible surface: 288.528
• Positive charged surface: 125.136
• Negative charged surface: 163.392
• Volume: 110.25
• Hydrophobic surface: 46.2705
• Hydrophilic surface: 242.2575

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1