PUBCHEM-ZINC04543531

MMsINC code: MMs03131578

• Type: Neutral
• Formula: C₁₆H₂₈N₂O₁₁
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OC(C(O)C(NC(=O)C)C=O)C(O)CO
• InChI: InChI=1/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9-,10+,11-,12-,13-,14-,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=135.997 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: 0.393429
• Sterimol/B1: 2.28523
• Sterimol/B2: 2.54175
• Sterimol/B3: 8.59277
• Sterimol/B4: 10.2045
• Sterimol/L: 14.2771

Surface and Volume Properties

• Accessible surface: 637.867
• Positive charged surface: 429.859
• Negative charged surface: 208.008
• Volume: 362.875
• Hydrophobic surface: 291.004
• Hydrophilic surface: 346.863

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