NCID-ZINC01726525

MMsINC code: MMs02350237

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

Potential Energy
Epot(MMFF94)=-30.9615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.11 g/mol
• logS: 0.63642
• SlogP: -3.0147
• Reactive groups: 1

Topological Properties

• Globularity: 0.0273101
• Sterimol/B1: 2.38267
• Sterimol/B2: 2.38336
• Sterimol/B3: 3.01853
• Sterimol/B4: 4.05395
• Sterimol/L: 12.0765

Surface and Volume Properties

• Accessible surface: 317.481
• Positive charged surface: 193.316
• Negative charged surface: 124.164
• Volume: 121.5
• Hydrophobic surface: 83.2221
• Hydrophilic surface: 234.2589

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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