SIAL-ZINC04535918

MMsINC code: MMs03919289

• Type: Neutral
• Formula: C₁₂H₂₄N₂O₉
• SMILES: O1C(CO)C(O)C(O)C(N)C1OC1C(O)C(N)C(OC1CO)O
• InChI: InChI=1/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5+,6-,7-,8+,9-,10+,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=148.834 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.329 g/mol
• logS: 1.75492
• SlogP: -5.4644
• Reactive groups: 0

Topological Properties

• Globularity: 0.323897
• Sterimol/B1: 2.95975
• Sterimol/B2: 3.88466
• Sterimol/B3: 5.32766
• Sterimol/B4: 5.50875
• Sterimol/L: 12.0505

Surface and Volume Properties

• Accessible surface: 503.766
• Positive charged surface: 411.858
• Negative charged surface: 91.9085
• Volume: 287.375
• Hydrophobic surface: 185.82
• Hydrophilic surface: 317.946

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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