SIAL-ZINC04535916

MMsINC code: MMs03919287

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=152.135 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: 0.273171
• Sterimol/B1: 2.93953
• Sterimol/B2: 3.16083
• Sterimol/B3: 5.68666
• Sterimol/B4: 6.63037
• Sterimol/L: 12.9322

Surface and Volume Properties

• Accessible surface: 533.363
• Positive charged surface: 433.596
• Negative charged surface: 99.7677
• Volume: 287.375
• Hydrophobic surface: 191.839
• Hydrophilic surface: 341.524

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