ALFAAESAR-ZINC02382090

MMsINC code: MMs00022943

• Type: Neutral
• Formula: C₇H₈ClFN+
• SMILES: Clc1cc(C[NH3+])c(F)cc1
• InChI: InChI=1/C7H7ClFN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H,4,10H2/p+1

Potential Energy
Epot(MMFF94)=10.5347 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.599 g/mol
• logS: -2.05468
• SlogP: 1.4874
• Reactive groups: 0

Topological Properties

• Globularity: 0.0601452
• Sterimol/B1: 2.63444
• Sterimol/B2: 3.02763
• Sterimol/B3: 3.52193
• Sterimol/B4: 4.6086
• Sterimol/L: 10.2299

Surface and Volume Properties

• Accessible surface: 326.192
• Positive charged surface: 181.585
• Negative charged surface: 144.607
• Volume: 140.25
• Hydrophobic surface: 251.472
• Hydrophilic surface: 74.72

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