NCID-ZINC01615579

MMsINC code: MMs02265200

• Type: Ionized
• Formula: C₅H₅F₃NO₃-
• SMILES: FC(F)(F)C(=O)N(CC(=O)[O-])C
• InChI: InChI=1/C5H6F3NO3/c1-9(2-3(10)11)4(12)5(6,7)8/h2H2,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=58.35 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.093 g/mol
• logS: -0.9964
• SlogP: -0.8231
• Reactive groups: 0

Topological Properties

• Globularity: 0.171007
• Sterimol/B1: 1.969
• Sterimol/B2: 2.75791
• Sterimol/B3: 3.79097
• Sterimol/B4: 5.27766
• Sterimol/L: 10.2003

Surface and Volume Properties

• Accessible surface: 315.266
• Positive charged surface: 123.822
• Negative charged surface: 191.444
• Volume: 129.25
• Hydrophobic surface: 92.3908
• Hydrophilic surface: 222.8752

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