NCID-ZINC05371250

MMsINC code: MMs02455961

• Type: Neutral
• Formula: C₃₂H₃₉NO₁₁
• SMILES: O1C(C)C(O)C(N2CCCCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(O)CO
• InChI: InChI=1/C32H39NO11/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/t15-,18+,20+,21+,22-,27+,32-/m0/s1

Potential Energy
Epot(MMFF94)=206.94 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 613.66 g/mol
• logS: -4.25639
• SlogP: 1.41577
• Reactive groups: 0

Topological Properties

• Globularity: 0.111398
• Sterimol/B1: 2.33062
• Sterimol/B2: 7.35526
• Sterimol/B3: 8.06001
• Sterimol/B4: 9.78228
• Sterimol/L: 18.8949

Surface and Volume Properties

• Accessible surface: 869.441
• Positive charged surface: 648.185
• Negative charged surface: 221.257
• Volume: 549.25
• Hydrophobic surface: 578.207
• Hydrophilic surface: 291.234

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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