SIAL-ZINC04513873

MMsINC code: MMs03916246

• Type: Neutral
• Formula: C₂₂H₃₃N₃O₁₁
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OC1C(O)C(NC(=O)C)C(OC1CO)Oc1ccc(N)cc1
• InChI: InChI=1/C22H33N3O11/c1-9(28)24-15-18(31)17(30)13(7-26)34-22(15)36-20-14(8-27)35-21(16(19(20)32)25-10(2)29)33-12-5-3-11(23)4-6-12/h3-6,13-22,26-27,30-32H,7-8,23H2,1-2H3,(H,24,28)(H,25,29)/t13-,14-,15+,16+,17+,18+,19-,20+,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=158.15 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.516 g/mol
• logS: -0.99036
• SlogP: -3.4407
• Reactive groups: 0

Topological Properties

• Globularity: 0.201359
• Sterimol/B1: 2.11614
• Sterimol/B2: 4.73516
• Sterimol/B3: 7.36166
• Sterimol/B4: 9.19053
• Sterimol/L: 17.5736

Surface and Volume Properties

• Accessible surface: 750.537
• Positive charged surface: 533.495
• Negative charged surface: 217.042
• Volume: 451.5
• Hydrophobic surface: 432.579
• Hydrophilic surface: 317.958

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: 3
• Oprea's lead like rule: 0