NCID-ZINC05439900

MMsINC code: MMs02463062

• Type: Neutral
• Formula: C₃₃H₃₃NO₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)COc1ccccc1
• InChI: InChI=1/C33H33NO11/c1-15-28(36)19(34)11-23(44-15)45-21-13-33(41,22(35)14-43-16-7-4-3-5-8-16)12-18-25(21)32(40)27-26(30(18)38)29(37)17-9-6-10-20(42-2)24(17)31(27)39/h3-10,15,19,21,23,28,36,38,40-41H,11-14,34H2,1-2H3/t15-,19-,21+,23+,28+,33+/m1/s1

Potential Energy
Epot(MMFF94)=199.594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 619.623 g/mol
• logS: -5.87686
• SlogP: 2.18347
• Reactive groups: 1

Topological Properties

• Globularity: 0.149336
• Sterimol/B1: 4.19245
• Sterimol/B2: 5.32104
• Sterimol/B3: 6.91056
• Sterimol/B4: 8.90489
• Sterimol/L: 19.7906

Surface and Volume Properties

• Accessible surface: 879.103
• Positive charged surface: 588.855
• Negative charged surface: 290.249
• Volume: 547.875
• Hydrophobic surface: 597.766
• Hydrophilic surface: 281.337

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0