ALFAAESAR-ZINC02560212

MMsINC code: MMs00023702

• Type: Tautomer
• Formula: C₇H₇F₃N+
• SMILES: Fc1c(F)cc(cc1F)C[NH3+]
• InChI: InChI=1/C7H6F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H,3,11H2/p+1

Potential Energy
Epot(MMFF94)=19.1508 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.134 g/mol
• logS: -1.91035
• SlogP: 1.1122
• Reactive groups: 0

Topological Properties

• Globularity: 0.0920113
• Sterimol/B1: 2.44485
• Sterimol/B2: 2.6497
• Sterimol/B3: 2.80995
• Sterimol/B4: 5.06711
• Sterimol/L: 10.15

Surface and Volume Properties

• Accessible surface: 314.251
• Positive charged surface: 181.82
• Negative charged surface: 132.431
• Volume: 132.5
• Hydrophobic surface: 236.175
• Hydrophilic surface: 78.076

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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