PUBCHEM-ZINC06072521

MMsINC code: MMs03525367

• Type: Ionized
• Formula: C₃H₄F₂NO₂-
• SMILES: FC(F)C(N)C(=O)[O-]
• InChI: InChI=1/C3H5F2NO2/c4-2(5)1(6)3(7)8/h1-2H,6H2,(H,7,8)/p-1/t1-/m0/s1

Potential Energy
Epot(MMFF94)=30.2228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.066 g/mol
• logS: -0.0663
• SlogP: -1.2514
• Reactive groups: 1

Topological Properties

• Globularity: 0.287828
• Sterimol/B1: 2.56781
• Sterimol/B2: 3.30426
• Sterimol/B3: 3.39803
• Sterimol/B4: 4.08423
• Sterimol/L: 7.55102

Surface and Volume Properties

• Accessible surface: 242.731
• Positive charged surface: 96.4703
• Negative charged surface: 146.261
• Volume: 87
• Hydrophobic surface: 37.8258
• Hydrophilic surface: 204.9052

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