MAYBRIDGE-ZINC04336514

MMsINC code: MMs02168701

• Type: Ionized
• Formula: C₄H₄N₂O₆-2
• SMILES: O=C([O-])CN([N+](=O)[O-])CC(=O)[O-]
• InChI: InChI=1/C4H6N2O6/c7-3(8)1-5(6(11)12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)/p-2

Potential Energy
Epot(MMFF94)=47.6482 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.084 g/mol
• logS: -0.6367
• SlogP: -4.0201
• Reactive groups: 1

Topological Properties

• Globularity: 0.245588
• Sterimol/B1: 3.01331
• Sterimol/B2: 3.01397
• Sterimol/B3: 3.0933
• Sterimol/B4: 4.97204
• Sterimol/L: 9.29831

Surface and Volume Properties

• Accessible surface: 311.344
• Positive charged surface: 105.256
• Negative charged surface: 206.089
• Volume: 125.375
• Hydrophobic surface: 71.373
• Hydrophilic surface: 239.971

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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