PUBCHEM-ZINC05974351

MMsINC code: MMs03470011

• Type: Neutral
• Formula: C₁₂H₉FO₅
• SMILES: Fc1ccccc1/C(/O)=C/C(/O)=C/C(=O)C(O)=O
• InChI: InChI=1/C12H9FO5/c13-9-4-2-1-3-8(9)10(15)5-7(14)6-11(16)12(17)18/h1-6,14-15H,(H,17,18)/b7-6-,10-5-

Potential Energy
Epot(MMFF94)=60.6315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 252.197 g/mol
• logS: -2.34041
• SlogP: 1.8202
• Reactive groups: 1

Topological Properties

• Globularity: 0.00619874
• Sterimol/B1: 2.31227
• Sterimol/B2: 2.54877
• Sterimol/B3: 2.58637
• Sterimol/B4: 5.56771
• Sterimol/L: 15.6364

Surface and Volume Properties

• Accessible surface: 441.357
• Positive charged surface: 224.896
• Negative charged surface: 216.46
• Volume: 209.875
• Hydrophobic surface: 255.538
• Hydrophilic surface: 185.819

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