IBS-ZINC01783165

MMsINC code: MMs01774642

• Type: Neutral
• Formula: C₂₃H₃₈N₂O₉
• SMILES: O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(O)=O)(C)C
• InChI: InChI=1/C23H38N2O9/c1-10(2)9-12(20(28)29)24-18(26)13(11(3)4)25-19(27)16-14-15(32-22(5,6)31-14)17-21(30-16)34-23(7,8)33-17/h10-17,21H,9H2,1-8H3,(H,24,26)(H,25,27)(H,28,29)/t12-,13+,14+,15-,16+,17+,21+/m0/s1

Potential Energy
Epot(MMFF94)=117.19 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.562 g/mol
• logS: -4.6829
• SlogP: 1.1392
• Reactive groups: 0

Topological Properties

• Globularity: 0.121897
• Sterimol/B1: 3.96698
• Sterimol/B2: 5.22869
• Sterimol/B3: 5.63621
• Sterimol/B4: 7.68048
• Sterimol/L: 19.2061

Surface and Volume Properties

• Accessible surface: 760.638
• Positive charged surface: 507.839
• Negative charged surface: 252.799
• Volume: 456.625
• Hydrophobic surface: 442.102
• Hydrophilic surface: 318.536

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0