APOLLO-ZINC02382054

MMsINC code: MMs00051722

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

Potential Energy
Epot(MMFF94)=5.04721 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: 0.059844
• Sterimol/B1: 2.35611
• Sterimol/B2: 2.73503
• Sterimol/B3: 2.86851
• Sterimol/B4: 6.02199
• Sterimol/L: 9.9653

Surface and Volume Properties

• Accessible surface: 333.628
• Positive charged surface: 222.907
• Negative charged surface: 110.722
• Volume: 146
• Hydrophobic surface: 260.495
• Hydrophilic surface: 73.133

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