ACROSORGANICS-ZINC02242761

MMsINC code: MMs00013276

• Type: Ionized
• Formula: C₃H₃F₃NO₂-
• SMILES: FC(F)(F)C(N)C(=O)[O-]
• InChI: InChI=1/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/p-1/t1-/m1/s1

Potential Energy
Epot(MMFF94)=36.2977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.056 g/mol
• logS: -0.62118
• SlogP: -0.9542
• Reactive groups: 1

Topological Properties

• Globularity: 0.391408
• Sterimol/B1: 2.57509
• Sterimol/B2: 3.07318
• Sterimol/B3: 3.48177
• Sterimol/B4: 4.1765
• Sterimol/L: 6.89177

Surface and Volume Properties

• Accessible surface: 252.169
• Positive charged surface: 78.0711
• Negative charged surface: 174.098
• Volume: 90
• Hydrophobic surface: 19.8168
• Hydrophilic surface: 232.3522

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