ACROSORGANICS-ZINC00967330

MMsINC code: MMs00008326

• Type: Neutral
• Formula: C₇H₉N
• SMILES: n1c(cccc1C)C
• InChI: InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3

Potential Energy
Epot(MMFF94)=20.9036 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.156 g/mol
• logS: -0.75352
• SlogP: 1.69844
• Reactive groups: 0

Topological Properties

• Globularity: 0.0435366
• Sterimol/B1: 2.43447
• Sterimol/B2: 2.51204
• Sterimol/B3: 2.51327
• Sterimol/B4: 5.43806
• Sterimol/L: 9.39398

Surface and Volume Properties

• Accessible surface: 300.81
• Positive charged surface: 190.067
• Negative charged surface: 110.743
• Volume: 121.875
• Hydrophobic surface: 291.661
• Hydrophilic surface: 9.149

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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