ACROSORGANICS-ZINC03861670

MMsINC code: MMs00016055

• 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/h2,9H,1H3/b3-2+

Potential Energy
Epot(MMFF94)=50.5072 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: 0.0727988
• Sterimol/B1: 2.25806
• Sterimol/B2: 2.63803
• Sterimol/B3: 2.63911
• Sterimol/B4: 4.64499
• Sterimol/L: 8.99942

Surface and Volume Properties

• Accessible surface: 290.6
• Positive charged surface: 104.202
• Negative charged surface: 186.398
• Volume: 112.375
• Hydrophobic surface: 108.77
• Hydrophilic surface: 181.83

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