ALFAAESAR-ZINC00167020

MMsINC code: MMs00020615

• Type: Tautomer
• Formula: C₇H₈ClFN+
• SMILES: Clc1cc(ccc1F)C[NH3+]
• InChI: InChI=1/C7H7ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2/p+1

Potential Energy
Epot(MMFF94)=19.3854 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: 0.0921139
• Sterimol/B1: 2.4645
• Sterimol/B2: 2.49019
• Sterimol/B3: 2.80242
• Sterimol/B4: 5.87044
• Sterimol/L: 10.1299

Surface and Volume Properties

• Accessible surface: 330.865
• Positive charged surface: 185.021
• Negative charged surface: 145.844
• Volume: 143
• Hydrophobic surface: 250.313
• Hydrophilic surface: 80.552

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