ACROSORGANICS-ZINC03861670

MMsINC code: MMs00016051

• Type: Neutral
• Formula: C₅H₅F₃O₂
• SMILES: FC(F)(F)C(=O)CC(=O)C
• InChI: InChI=1/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3

Potential Energy
Epot(MMFF94)=32.5865 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.087 g/mol
• logS: -1.22551
• SlogP: 1.5168
• Reactive groups: 1

Topological Properties

• Globularity: 0.0792091
• Sterimol/B1: 2.35071
• Sterimol/B2: 2.63811
• Sterimol/B3: 2.63813
• Sterimol/B4: 3.58416
• Sterimol/L: 9.91441

Surface and Volume Properties

• Accessible surface: 294.632
• Positive charged surface: 113.802
• Negative charged surface: 180.83
• Volume: 112.375
• Hydrophobic surface: 118.348
• Hydrophilic surface: 176.284

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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