PUBCHEM-ZINC06232569

MMsINC code: MMs03626137

• Type: Neutral
• Formula: C₈H₁₀NO₂+
• SMILES: OC(=O)Cc1cc[n+](cc1)C
• InChI: InChI=1/C8H9NO2/c1-9-4-2-7(3-5-9)6-8(10)11/h2-5H,6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=34.1275 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.173 g/mol
• logS: -0.02723
• SlogP: 0.49737
• Reactive groups: 0

Topological Properties

• Globularity: 0.0852193
• Sterimol/B1: 3.0157
• Sterimol/B2: 3.13973
• Sterimol/B3: 3.62089
• Sterimol/B4: 3.62438
• Sterimol/L: 11.5224

Surface and Volume Properties

• Accessible surface: 346.777
• Positive charged surface: 271.186
• Negative charged surface: 75.5907
• Volume: 148.875
• Hydrophobic surface: 194.859
• Hydrophilic surface: 151.918

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• 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