TYGER-ZINC04204181

MMsINC code: MMs03950660

• Type: Ionized
• Formula: C₄H₆F₂NO₂-
• SMILES: FC(F)(C(N)C(=O)[O-])C
• InChI: InChI=1/C4H7F2NO2/c1-4(5,6)2(7)3(8)9/h2H,7H2,1H3,(H,8,9)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=39.5871 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.093 g/mol
• logS: -0.56874
• SlogP: -0.8613
• Reactive groups: 1

Topological Properties

• Globularity: 0.185429
• Sterimol/B1: 2.92342
• Sterimol/B2: 3.16935
• Sterimol/B3: 3.27376
• Sterimol/B4: 4.02349
• Sterimol/L: 8.93869

Surface and Volume Properties

• Accessible surface: 271.779
• Positive charged surface: 123.465
• Negative charged surface: 148.314
• Volume: 104.75
• Hydrophobic surface: 72.9327
• Hydrophilic surface: 198.8463

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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