ENAMINE-ZINC03705317

MMsINC code: MMs01526419

• Type: Neutral
• Formula: C₈H₉F₂N
• SMILES: Fc1cc(ccc1F)C(N)C
• InChI: InChI=1/C8H9F2N/c1-5(11)6-2-3-7(9)8(10)4-6/h2-5H,11H2,1H3/t5-/m1/s1

Potential Energy
Epot(MMFF94)=19.0937 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.163 g/mol
• logS: -1.96697
• SlogP: 2.08
• Reactive groups: 0

Topological Properties

• Globularity: 0.169844
• Sterimol/B1: 2.029
• Sterimol/B2: 3.36075
• Sterimol/B3: 4.26527
• Sterimol/B4: 4.32917
• Sterimol/L: 10.2744

Surface and Volume Properties

• Accessible surface: 333.027
• Positive charged surface: 189.216
• Negative charged surface: 143.811
• Volume: 143
• Hydrophobic surface: 255.424
• Hydrophilic surface: 77.603

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1