OAKWOOD-ZINC02559539

MMsINC code: MMs02546174

• Type: Ionized
• Formula: C₃H₄F₂NO₂-
• SMILES: FC(F)(CN)C(=O)[O-]
• InChI: InChI=1/C3H5F2NO2/c4-3(5,1-6)2(7)8/h1,6H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=52.6985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.066 g/mol
• logS: -0.24153
• SlogP: -1.2498
• Reactive groups: 0

Topological Properties

• Globularity: 0.133583
• Sterimol/B1: 2.45289
• Sterimol/B2: 2.7018
• Sterimol/B3: 2.84732
• Sterimol/B4: 3.37559
• Sterimol/L: 8.75163

Surface and Volume Properties

• Accessible surface: 251.766
• Positive charged surface: 109.895
• Negative charged surface: 141.872
• Volume: 88
• Hydrophobic surface: 39.7954
• Hydrophilic surface: 211.9706

Pharmacophoric Properties

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