TYGER-ZINC04204181

MMsINC code: MMs03950659

• Type: Neutral
• Formula: C₄H₇F₂NO₂
• 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)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=32.0569 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.101 g/mol
• logS: -0.30829
• SlogP: 0.4734
• Reactive groups: 1

Topological Properties

• Globularity: 0.19047
• Sterimol/B1: 2.84848
• Sterimol/B2: 3.1775
• Sterimol/B3: 3.33336
• Sterimol/B4: 3.96869
• Sterimol/L: 8.84965

Surface and Volume Properties

• Accessible surface: 282.712
• Positive charged surface: 154.151
• Negative charged surface: 128.561
• Volume: 109.875
• Hydrophobic surface: 68.1496
• Hydrophilic surface: 214.5624

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