APOLLO-ZINC04243025

MMsINC code: MMs00057017

• 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)=34.6925 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: 0.0576941
• Sterimol/B1: 2.63803
• Sterimol/B2: 2.63829
• Sterimol/B3: 2.96868
• Sterimol/B4: 3.60273
• Sterimol/L: 9.26692

Surface and Volume Properties

• Accessible surface: 290.892
• Positive charged surface: 134.813
• Negative charged surface: 156.079
• Volume: 109
• Hydrophobic surface: 134.597
• Hydrophilic surface: 156.295

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