NCID-ZINC05812394

MMsINC code: MMs02501520

• Type: Neutral
• Formula: C₁₀H₁₈N₂O₉
• SMILES: O1CC(O)C(O)C(O)C1(O)CN(N=O)C(C(O)C)C(O)=O
• InChI: InChI=1/C10H18N2O9/c1-4(13)6(9(17)18)12(11-20)3-10(19)8(16)7(15)5(14)2-21-10/h4-8,13-16,19H,2-3H2,1H3,(H,17,18)/t4-,5-,6+,7-,8-,10-/m1/s1

Potential Energy
Epot(MMFF94)=115.871 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.259 g/mol
• logS: 0.55138
• SlogP: -3.3947
• Reactive groups: 0

Topological Properties

• Globularity: 0.143556
• Sterimol/B1: 2.19663
• Sterimol/B2: 3.06111
• Sterimol/B3: 4.45784
• Sterimol/B4: 6.55376
• Sterimol/L: 12.7905

Surface and Volume Properties

• Accessible surface: 469.059
• Positive charged surface: 318.96
• Negative charged surface: 150.099
• Volume: 249.25
• Hydrophobic surface: 213.757
• Hydrophilic surface: 255.302

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0