NCID-ZINC01681308

MMsINC code: MMs02315259

• Type: Ionized
• Formula: C₈H₈NO₂-
• SMILES: O=C([O-])c1ccc(N)cc1C
• InChI: InChI=1/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=37.9188 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.157 g/mol
• logS: -1.80953
• SlogP: -0.05928
• Reactive groups: 0

Topological Properties

• Globularity: 0.0251005
• Sterimol/B1: 2.26296
• Sterimol/B2: 2.45909
• Sterimol/B3: 2.45998
• Sterimol/B4: 5.94494
• Sterimol/L: 10.2281

Surface and Volume Properties

• Accessible surface: 324.648
• Positive charged surface: 176.5
• Negative charged surface: 148.148
• Volume: 144.625
• Hydrophobic surface: 182.345
• Hydrophilic surface: 142.303

Pharmacophoric Properties

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