KEYORGANICS-ZINC04023573

MMsINC code: MMs02116350

• Type: Neutral
• Formula: C₇H₉F₃O₂
• SMILES: FC(F)(F)C(=O)CC(=O)CCC
• InChI: InChI=1/C7H9F3O2/c1-2-3-5(11)4-6(12)7(8,9)10/h2-4H2,1H3

Potential Energy
Epot(MMFF94)=32.4109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.141 g/mol
• logS: -1.9425
• SlogP: 2.297
• Reactive groups: 1

Topological Properties

• Globularity: 0.050869
• Sterimol/B1: 2.42281
• Sterimol/B2: 2.63807
• Sterimol/B3: 2.63825
• Sterimol/B4: 3.58726
• Sterimol/L: 12.3627

Surface and Volume Properties

• Accessible surface: 352.872
• Positive charged surface: 175.138
• Negative charged surface: 177.734
• Volume: 148.125
• Hydrophobic surface: 165.07
• Hydrophilic surface: 187.802

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