ACROSORGANICS-ZINC03861670

MMsINC code: MMs00016054

• Type: Tautomer
• Formula: C₅H₅F₃O₂
• SMILES: FC(F)(F)/C(/O)=C\C(=O)C
• InChI: InChI=1/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2,10H,1H3/b4-2+

Potential Energy
Epot(MMFF94)=44.0006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.087 g/mol
• logS: -1.19214
• SlogP: 1.9995
• Reactive groups: 1

Topological Properties

• Globularity: 0.0679166
• Sterimol/B1: 2.52346
• Sterimol/B2: 2.6967
• Sterimol/B3: 3.14201
• Sterimol/B4: 3.35591
• Sterimol/L: 9.07192

Surface and Volume Properties

• Accessible surface: 287.407
• Positive charged surface: 112.701
• Negative charged surface: 174.706
• Volume: 111
• Hydrophobic surface: 127.553
• Hydrophilic surface: 159.854

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