NCID-ZINC05519658

MMsINC code: MMs02470166

• Type: Ionized
• Formula: C₈H₁₂N₂O₈-2
• SMILES: O1CC(O)C(O)C([O-])C1(O)CN(N=O)CC(=O)[O-]
• InChI: InChI=1/C8H13N2O8/c11-4-2-18-8(16,7(15)6(4)14)3-10(9-17)1-5(12)13/h4,6-7,11,14,16H,1-3H2,(H,12,13)/q-1/p-1/t4-,6+,7+,8+/m1/s1

Potential Energy
Epot(MMFF94)=77.9702 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.19 g/mol
• logS: 0.34408
• SlogP: -4.0406
• Reactive groups: 0

Topological Properties

• Globularity: 0.123743
• Sterimol/B1: 2.18319
• Sterimol/B2: 2.64592
• Sterimol/B3: 4.18869
• Sterimol/B4: 5.689
• Sterimol/L: 13.3369

Surface and Volume Properties

• Accessible surface: 420.399
• Positive charged surface: 216.575
• Negative charged surface: 203.825
• Volume: 201.25
• Hydrophobic surface: 204.064
• Hydrophilic surface: 216.335

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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