ALFAAESAR-ZINC02575001

MMsINC code: MMs00024049

• Type: Neutral
• Formula: C₇H₈ClFN+
• SMILES: Clc1cccc(C[NH3+])c1F
• InChI: InChI=1/C7H7ClFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H,4,10H2/p+1

Potential Energy
Epot(MMFF94)=13.8465 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: 0.0609661
• Sterimol/B1: 2.5961
• Sterimol/B2: 2.76962
• Sterimol/B3: 3.06024
• Sterimol/B4: 6.02796
• Sterimol/L: 9.94186

Surface and Volume Properties

• Accessible surface: 328.187
• Positive charged surface: 185.926
• Negative charged surface: 142.261
• Volume: 141.75
• Hydrophobic surface: 254.92
• Hydrophilic surface: 73.267

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