CHEMBLOCK-ZINC06668071

MMsINC code: MMs00582232

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=41.2387 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: 0.655082
• Sterimol/B1: 3.12425
• Sterimol/B2: 3.24462
• Sterimol/B3: 3.8121
• Sterimol/B4: 4.04903
• Sterimol/L: 7.20083

Surface and Volume Properties

• Accessible surface: 273.577
• Positive charged surface: 99.1344
• Negative charged surface: 174.443
• Volume: 108.5
• Hydrophobic surface: 48.1685
• Hydrophilic surface: 225.4085

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