CHEMBLOCK-ZINC06668072

MMsINC code: MMs00582234

• Type: Ionized
• Formula: C₄H₅F₃NO₂-
• SMILES: FC(F)(F)C(N)(C(=O)[O-])C
• InChI: InChI=1/C4H6F3NO2/c1-3(8,2(9)10)4(5,6)7/h8H2,1H3,(H,9,10)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=42.5525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.083 g/mol
• logS: -0.94839
• SlogP: -0.5641
• Reactive groups: 1

Topological Properties

• Globularity: 0.710463
• Sterimol/B1: 2.19103
• Sterimol/B2: 3.038
• Sterimol/B3: 4.3209
• Sterimol/B4: 5.19316
• Sterimol/L: 7.41734

Surface and Volume Properties

• Accessible surface: 275.032
• Positive charged surface: 98.7608
• Negative charged surface: 176.271
• Volume: 107.875
• Hydrophobic surface: 50.9131
• Hydrophilic surface: 224.1189

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