NCID-ZINC05371239

MMsINC code: MMs02455952

• Type: Ionized
• Formula: C₃₂H₃₈NO₁₁+
• SMILES: O1C(C)C(O)C([NH+]2CCCCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C32H37NO11/c1-15-27(36)18(33-9-4-3-5-10-33)11-22(43-15)44-20-13-32(41,21(35)14-34)12-17-24(20)31(40)26-25(29(17)38)28(37)16-7-6-8-19(42-2)23(16)30(26)39/h6-8,15,18,20,22,27,34,36,38,40-41H,3-5,9-14H2,1-2H3/p+1/t15-,18-,20+,22+,27-,32+/m1/s1

Potential Energy
Epot(MMFF94)=117.589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.652 g/mol
• logS: -4.76589
• SlogP: 0.20687
• Reactive groups: 1

Topological Properties

• Globularity: 0.0646869
• Sterimol/B1: 2.25163
• Sterimol/B2: 5.94493
• Sterimol/B3: 6.39573
• Sterimol/B4: 10.6348
• Sterimol/L: 19.0196

Surface and Volume Properties

• Accessible surface: 880.696
• Positive charged surface: 647.059
• Negative charged surface: 233.637
• Volume: 548.875
• Hydrophobic surface: 614.069
• Hydrophilic surface: 266.627

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0