PUBCHEM-ZINC05974350

MMsINC code: MMs03470005

• Type: Neutral
• Formula: C₁₃H₉F₃O₅
• SMILES: FC(F)(F)c1ccccc1/C(/O)=C/C(/O)=C/C(=O)C(O)=O
• InChI: InChI=1/C13H9F3O5/c14-13(15,16)9-4-2-1-3-8(9)10(18)5-7(17)6-11(19)12(20)21/h1-6,17-18H,(H,20,21)/b7-6-,10-5-

Potential Energy
Epot(MMFF94)=63.4282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.204 g/mol
• logS: -3.10198
• SlogP: 3.0114
• Reactive groups: 1

Topological Properties

• Globularity: 0.0613387
• Sterimol/B1: 2.48554
• Sterimol/B2: 2.83283
• Sterimol/B3: 3.72349
• Sterimol/B4: 6.23025
• Sterimol/L: 15.5959

Surface and Volume Properties

• Accessible surface: 470.53
• Positive charged surface: 207.472
• Negative charged surface: 263.058
• Volume: 232.5
• Hydrophobic surface: 204.276
• Hydrophilic surface: 266.254

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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