ACROSORGANICS-ZINC01082188

MMsINC code: MMs00008647

• Type: Neutral
• Formula: C₇H₉N
• SMILES: Nc1ccc(cc1)C
• InChI: InChI=1/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3

Potential Energy
Epot(MMFF94)=25.8046 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.156 g/mol
• logS: -1.57968
• SlogP: 1.57722
• Reactive groups: 0

Topological Properties

• Globularity: 0.0197366
• Sterimol/B1: 2.10253
• Sterimol/B2: 2.51217
• Sterimol/B3: 3.62327
• Sterimol/B4: 3.62399
• Sterimol/L: 9.58461

Surface and Volume Properties

• Accessible surface: 297.46
• Positive charged surface: 186.495
• Negative charged surface: 110.965
• Volume: 121.25
• Hydrophobic surface: 235.064
• Hydrophilic surface: 62.396

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• 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