BACHEM-ZINC01568170

MMsINC code: MMs00482187

• Type: Neutral
• Formula: C₄H₄F₃NO₃
• SMILES: FC(F)(F)C(=O)NCC(O)=O
• InChI: InChI=1/C4H4F3NO3/c5-4(6,7)3(11)8-1-2(9)10/h1H2,(H,8,11)(H,9,10)

Potential Energy
Epot(MMFF94)=47.4001 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.074 g/mol
• logS: -0.84194
• SlogP: 0.1694
• Reactive groups: 0

Topological Properties

• Globularity: 0.0510287
• Sterimol/B1: 2.6385
• Sterimol/B2: 2.63864
• Sterimol/B3: 2.823
• Sterimol/B4: 3.88244
• Sterimol/L: 10.7565

Surface and Volume Properties

• Accessible surface: 305.539
• Positive charged surface: 119.713
• Negative charged surface: 185.825
• Volume: 113.75
• Hydrophobic surface: 35.3308
• Hydrophilic surface: 270.2082

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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