ACROSORGANICS-ZINC03861040

MMsINC code: MMs00015721

• Type: Neutral
• Formula: C₇H₉N
• SMILES: Nc1cc(ccc1)C
• InChI: InChI=1/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3

Potential Energy
Epot(MMFF94)=25.8962 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: 0.0235207
• Sterimol/B1: 2.10279
• Sterimol/B2: 2.51213
• Sterimol/B3: 2.76237
• Sterimol/B4: 5.11003
• Sterimol/L: 9.26282

Surface and Volume Properties

• Accessible surface: 295.621
• Positive charged surface: 185.494
• Negative charged surface: 110.127
• Volume: 121.875
• Hydrophobic surface: 234.603
• Hydrophilic surface: 61.018

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