PUBCHEM-ZINC06854825

MMsINC code: MMs03874491

• Type: Ionized
• Formula: C₄H₂F₄O₃-2
• SMILES: FC(F)(C(F)(F)C[O-])C(=O)[O-]
• InChI: InChI=1/C4H3F4O3/c5-3(6,1-9)4(7,8)2(10)11/h1H2,(H,10,11)/q-1/p-1

Potential Energy
Epot(MMFF94)=85.9386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.049 g/mol
• logS: -1.12249
• SlogP: 0.2772
• Reactive groups: 1

Topological Properties

• Globularity: 0.182986
• Sterimol/B1: 2.53437
• Sterimol/B2: 2.80679
• Sterimol/B3: 3.26272
• Sterimol/B4: 3.39016
• Sterimol/L: 9.23454

Surface and Volume Properties

• Accessible surface: 276.57
• Positive charged surface: 54.5695
• Negative charged surface: 222
• Volume: 104.375
• Hydrophobic surface: 35.754
• Hydrophilic surface: 240.816

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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