ACROSORGANICS-ZINC00901343

MMsINC code: MMs00008273

• Type: Neutral
• Formula: C₇H₉N
• SMILES: N(C)c1ccccc1
• InChI: InChI=1/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3

Potential Energy
Epot(MMFF94)=26.6288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.156 g/mol
• logS: -1.18134
• SlogP: 1.7283
• Reactive groups: 0

Topological Properties

• Globularity: 0.0210258
• Sterimol/B1: 2.37402
• Sterimol/B2: 2.37597
• Sterimol/B3: 3.69889
• Sterimol/B4: 4.0751
• Sterimol/L: 10.023

Surface and Volume Properties

• Accessible surface: 301.049
• Positive charged surface: 205.238
• Negative charged surface: 95.8107
• Volume: 122.375
• Hydrophobic surface: 277
• Hydrophilic surface: 24.049

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