ALFAAESAR-ZINC00167020

MMsINC code: MMs00020614

• Type: Neutral
• Formula: C₇H₇ClFN
• SMILES: Clc1cc(ccc1F)CN
• InChI: InChI=1/C7H7ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2

Potential Energy
Epot(MMFF94)=18.6065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.591 g/mol
• logS: -2.07907
• SlogP: 2.2042
• Reactive groups: 0

Topological Properties

• Globularity: 0.0792173
• Sterimol/B1: 2.34151
• Sterimol/B2: 2.59255
• Sterimol/B3: 3.05292
• Sterimol/B4: 5.7229
• Sterimol/L: 10.0272

Surface and Volume Properties

• Accessible surface: 324.803
• Positive charged surface: 165.087
• Negative charged surface: 159.716
• Volume: 138.875
• Hydrophobic surface: 251.441
• Hydrophilic surface: 73.362

Pharmacophoric Properties

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