PUBCHEM-ZINC04533830

MMsINC code: MMs03130810

• Type: Neutral
• Formula: C₁₆H₂₈N₂O₁₁
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OCC(O)C(O)C(O)C(NC(=O)C)C=O
• InChI: InChI=1/C16H28N2O11/c1-6(21)17-8(3-19)12(24)13(25)9(23)5-28-16-11(18-7(2)22)15(27)14(26)10(4-20)29-16/h3,8-16,20,23-27H,4-5H2,1-2H3,(H,17,21)(H,18,22)/t8-,9+,10+,11+,12-,13+,14-,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=133.393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.403 g/mol
• logS: 0.91744
• SlogP: -5.267
• Reactive groups: 1

Topological Properties

• Globularity: 0.0521381
• Sterimol/B1: 2.10576
• Sterimol/B2: 3.28028
• Sterimol/B3: 4.28196
• Sterimol/B4: 10.8852
• Sterimol/L: 18.3309

Surface and Volume Properties

• Accessible surface: 677.513
• Positive charged surface: 471.227
• Negative charged surface: 206.286
• Volume: 365.375
• Hydrophobic surface: 336.199
• Hydrophilic surface: 341.314

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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