NCID-ZINC00012530

MMsINC code: MMs02212979

• Type: Ionized
• Formula: C₈H₈NO₂-
• SMILES: O=C([O-])c1cc(NC)ccc1
• InChI: InChI=1/C8H9NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=32.6409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.157 g/mol
• logS: -1.41119
• SlogP: 0.0918
• Reactive groups: 0

Topological Properties

• Globularity: 0.0147297
• Sterimol/B1: 2.37842
• Sterimol/B2: 2.37949
• Sterimol/B3: 3.91091
• Sterimol/B4: 4.68574
• Sterimol/L: 11.4052

Surface and Volume Properties

• Accessible surface: 338.076
• Positive charged surface: 196.481
• Negative charged surface: 141.596
• Volume: 147.75
• Hydrophobic surface: 225.111
• Hydrophilic surface: 112.965

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