APOLLO-ZINC02382052

MMsINC code: MMs00051720

• Type: Neutral
• Formula: C₈H₁₀F₂N+
• SMILES: Fc1c(F)c(ccc1C[NH3+])C
• InChI: InChI=1/C8H9F2N/c1-5-2-3-6(4-11)8(10)7(5)9/h2-3H,4,11H2,1H3/p+1

Potential Energy
Epot(MMFF94)=15.4063 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.171 g/mol
• logS: -1.77584
• SlogP: 1.28152
• Reactive groups: 0

Topological Properties

• Globularity: 0.0490516
• Sterimol/B1: 2.63525
• Sterimol/B2: 3.01618
• Sterimol/B3: 3.63311
• Sterimol/B4: 4.16064
• Sterimol/L: 10.845

Surface and Volume Properties

• Accessible surface: 336.497
• Positive charged surface: 224.227
• Negative charged surface: 112.27
• Volume: 147.625
• Hydrophobic surface: 262.108
• Hydrophilic surface: 74.389

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