APOLLO-ZINC04243025

MMsINC code: MMs00057016

• Type: Tautomer
• Formula: C₅H₆F₂O₂
• SMILES: FC(F)/C(/O)=C\C(=O)C
• InChI: InChI=1/C5H6F2O2/c1-3(8)2-4(9)5(6)7/h2,5,9H,1H3/b4-2+

Potential Energy
Epot(MMFF94)=31.8488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.097 g/mol
• logS: -0.63726
• SlogP: 1.7023
• Reactive groups: 1

Topological Properties

• Globularity: 0.0612624
• Sterimol/B1: 2.36157
• Sterimol/B2: 2.68796
• Sterimol/B3: 3.15323
• Sterimol/B4: 3.36544
• Sterimol/L: 9.0241

Surface and Volume Properties

• Accessible surface: 283.382
• Positive charged surface: 130.744
• Negative charged surface: 152.638
• Volume: 109
• Hydrophobic surface: 140.849
• Hydrophilic surface: 142.533

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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