NCID-ZINC01732855

MMsINC code: MMs02355483

• Type: Ionized
• Formula: C₆H₇F₃NO₃-
• SMILES: FC(F)(F)C(=O)NC(C(=O)[O-])(C)C
• InChI: InChI=1/C6H8F3NO3/c1-5(2,4(12)13)10-3(11)6(7,8)9/h1-2H3,(H,10,11)(H,12,13)/p-1

Potential Energy
Epot(MMFF94)=60.9038 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 198.12 g/mol
• logS: -1.75681
• SlogP: -0.3867
• Reactive groups: 0

Topological Properties

• Globularity: 0.266234
• Sterimol/B1: 2.38447
• Sterimol/B2: 2.85725
• Sterimol/B3: 4.91402
• Sterimol/B4: 4.9384
• Sterimol/L: 9.95415

Surface and Volume Properties

• Accessible surface: 337.189
• Positive charged surface: 120.612
• Negative charged surface: 216.578
• Volume: 145.375
• Hydrophobic surface: 91.2144
• Hydrophilic surface: 245.9746

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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