NCID-ZINC05812392

MMsINC code: MMs02501518

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=120.993 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: 0.132005
• Sterimol/B1: 2.68226
• Sterimol/B2: 3.15502
• Sterimol/B3: 4.66657
• Sterimol/B4: 5.27545
• Sterimol/L: 13.6817

Surface and Volume Properties

• Accessible surface: 475.199
• Positive charged surface: 325.383
• Negative charged surface: 149.816
• Volume: 249.5
• Hydrophobic surface: 227.028
• Hydrophilic surface: 248.171

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