NCID-ZINC01843182

MMsINC code: MMs02371068

• Type: Neutral
• Formula: C₈H₁₀NO₂+
• SMILES: OC(=O)c1ccc[n+](c1)CC
• InChI: InChI=1/C8H9NO2/c1-2-9-5-3-4-7(6-9)8(10)11/h3-6H,2H2,1H3/p+1

Potential Energy
Epot(MMFF94)=27.3052 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.173 g/mol
• logS: -0.29297
• SlogP: 0.9586
• Reactive groups: 0

Topological Properties

• Globularity: 0.0684624
• Sterimol/B1: 2.0958
• Sterimol/B2: 3.26987
• Sterimol/B3: 3.4255
• Sterimol/B4: 5.32965
• Sterimol/L: 11.2166

Surface and Volume Properties

• Accessible surface: 347.602
• Positive charged surface: 239.523
• Negative charged surface: 108.079
• Volume: 149.125
• Hydrophobic surface: 193.392
• Hydrophilic surface: 154.21

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