NCID-ZINC04691874

MMsINC code: MMs02393508

• Type: Ionized
• Formula: C₆H₈NO₂-
• SMILES: O=C([O-])C1N=C(CC1)C
• InChI: InChI=1/C6H9NO2/c1-4-2-3-5(7-4)6(8)9/h5H,2-3H2,1H3,(H,8,9)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=39.6793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.135 g/mol
• logS: -0.51284
• SlogP: -0.6404
• Reactive groups: 0

Topological Properties

• Globularity: 0.15829
• Sterimol/B1: 2.71809
• Sterimol/B2: 3.10498
• Sterimol/B3: 3.11946
• Sterimol/B4: 4.20344
• Sterimol/L: 9.39664

Surface and Volume Properties

• Accessible surface: 304.222
• Positive charged surface: 177.385
• Negative charged surface: 126.837
• Volume: 121
• Hydrophobic surface: 190.066
• Hydrophilic surface: 114.156

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1