CHEMBLOCK-ZINC06668072

MMsINC code: MMs00582233

• Type: Neutral
• Formula: C₄H₆F₃NO₂
• SMILES: FC(F)(F)C(N)(C(O)=O)C
• InChI: InChI=1/C4H6F3NO2/c1-3(8,2(9)10)4(5,6)7/h8H2,1H3,(H,9,10)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=41.8668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.091 g/mol
• logS: -0.68794
• SlogP: 0.7706
• Reactive groups: 1

Topological Properties

• Globularity: 0.559755
• Sterimol/B1: 2.19792
• Sterimol/B2: 3.1694
• Sterimol/B3: 3.85355
• Sterimol/B4: 5.22112
• Sterimol/L: 8.39196

Surface and Volume Properties

• Accessible surface: 281.572
• Positive charged surface: 128.489
• Negative charged surface: 153.083
• Volume: 110.625
• Hydrophobic surface: 46.7882
• Hydrophilic surface: 234.7838

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1