APOLLO-ZINC02560210

MMsINC code: MMs00053825

• Type: Neutral
• Formula: C₇H₇F₃N+
• SMILES: Fc1cc(F)c(F)cc1C[NH3+]
• InChI: InChI=1/C7H6F3N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H,3,11H2/p+1

Potential Energy
Epot(MMFF94)=10.7031 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: 0.0595473
• Sterimol/B1: 2.53463
• Sterimol/B2: 2.76002
• Sterimol/B3: 2.89397
• Sterimol/B4: 5.19493
• Sterimol/L: 10.1655

Surface and Volume Properties

• Accessible surface: 315.527
• Positive charged surface: 182.488
• Negative charged surface: 133.04
• Volume: 131.625
• Hydrophobic surface: 242.603
• Hydrophilic surface: 72.924

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