NCID-ZINC05432924

MMsINC code: MMs02461676

• Type: Neutral
• Formula: C₃₃H₄₄N₂O₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(NCCCCCCO)C
• InChI: InChI=1/C33H44N2O10/c1-16-28(37)20(34)13-23(44-16)45-22-15-33(42,17(2)35-11-6-4-5-7-12-36)14-19-25(22)32(41)27-26(30(19)39)29(38)18-9-8-10-21(43-3)24(18)31(27)40/h8-10,16-17,20,22-23,28,35-37,39,41-42H,4-7,11-15,34H2,1-3H3/t16-,17-,20-,22-,23+,28-,33+/m1/s1

Potential Energy
Epot(MMFF94)=163.833 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 628.719 g/mol
• logS: -4.39948
• SlogP: 2.06617
• Reactive groups: 0

Topological Properties

• Globularity: 0.0394983
• Sterimol/B1: 2.18
• Sterimol/B2: 3.8825
• Sterimol/B3: 6.71753
• Sterimol/B4: 13.7648
• Sterimol/L: 24.2132

Surface and Volume Properties

• Accessible surface: 971.191
• Positive charged surface: 739.278
• Negative charged surface: 231.913
• Volume: 584.75
• Hydrophobic surface: 640.149
• Hydrophilic surface: 331.042

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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