ALFAAESAR-ZINC02513201

MMsINC code: MMs00023343

• Type: Ionized
• Formula: C₆HF₃NO₂-
• SMILES: Fc1c(C(=O)[O-])c(F)cnc1F
• InChI: InChI=1/C6H2F3NO2/c7-2-1-10-5(9)4(8)3(2)6(11)12/h1H,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=20.2206 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.073 g/mol
• logS: -1.55279
• SlogP: -0.1376
• Reactive groups: 0

Topological Properties

• Globularity: 0.051428
• Sterimol/B1: 2.59436
• Sterimol/B2: 2.73582
• Sterimol/B3: 2.82972
• Sterimol/B4: 5.1419
• Sterimol/L: 8.57038

Surface and Volume Properties

• Accessible surface: 291.958
• Positive charged surface: 102.776
• Negative charged surface: 189.183
• Volume: 117.875
• Hydrophobic surface: 168.512
• Hydrophilic surface: 123.446

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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