PUBCHEM-ZINC00565306

MMsINC code: MMs02704827

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

Potential Energy
Epot(MMFF94)=40.1217 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.173 g/mol
• logS: -0.27915
• SlogP: 0.87692
• Reactive groups: 0

Topological Properties

• Globularity: 0.027019
• Sterimol/B1: 2.10068
• Sterimol/B2: 2.50658
• Sterimol/B3: 3.17116
• Sterimol/B4: 5.06651
• Sterimol/L: 10.7493

Surface and Volume Properties

• Accessible surface: 338.318
• Positive charged surface: 238.684
• Negative charged surface: 99.634
• Volume: 148.25
• Hydrophobic surface: 197.211
• Hydrophilic surface: 141.107

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