PUBCHEM-ZINC05178800

MMsINC code: MMs03221027

• Type: Ionized
• Formula: C₄H₇N₂O₄-
• SMILES: OCCN(N=O)CC(=O)[O-]
• InChI: InChI=1/C4H8N2O4/c7-2-1-6(5-10)3-4(8)9/h7H,1-3H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=31.6346 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.11 g/mol
• logS: 0.15542
• SlogP: -2.288
• Reactive groups: 0

Topological Properties

• Globularity: 0.316574
• Sterimol/B1: 2.25305
• Sterimol/B2: 3.82543
• Sterimol/B3: 4.03076
• Sterimol/B4: 4.24341
• Sterimol/L: 8.92149

Surface and Volume Properties

• Accessible surface: 297.673
• Positive charged surface: 149.428
• Negative charged surface: 148.244
• Volume: 121.25
• Hydrophobic surface: 173.349
• Hydrophilic surface: 124.324

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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