APOLLO-ZINC02560211

MMsINC code: MMs00053827

• Type: Neutral
• Formula: C₇H₇F₃N+
• SMILES: Fc1cc(F)cc(F)c1C[NH3+]
• InChI: InChI=1/C7H6F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H,3,11H2/p+1

Potential Energy
Epot(MMFF94)=-2.5496 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: 0.0554126
• Sterimol/B1: 2.51497
• Sterimol/B2: 2.76006
• Sterimol/B3: 2.82891
• Sterimol/B4: 5.41504
• Sterimol/L: 10.1814

Surface and Volume Properties

• Accessible surface: 311.371
• Positive charged surface: 182.729
• Negative charged surface: 128.642
• Volume: 131.375
• Hydrophobic surface: 238.759
• Hydrophilic surface: 72.612

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