FDA-ZINC08101056

MMsINC code: MMs01727548

• Type: Neutral
• Formula: C₄₂H₅₃NO₁₅
• SMILES: O1C(C)C(OC2OC(C)C(OC3OC(C)C(=O)CC3)C(O)C2)C(N(C)C)CC1OC1CC(O)(CC)C(c2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)ccc2)C(OC)=O
• InChI: InChI=1/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28+,29+,30+,31+,35+,39+,40+,42+/m0/s1

Potential Energy
Epot(MMFF94)=246.156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 811.878 g/mol
• logS: -6.56958
• SlogP: 3.2532
• Reactive groups: 0

Topological Properties

• Globularity: 0.0696407
• Sterimol/B1: 2.49293
• Sterimol/B2: 3.42901
• Sterimol/B3: 6.40876
• Sterimol/B4: 11.7079
• Sterimol/L: 26.1609

Surface and Volume Properties

• Accessible surface: 1113.89
• Positive charged surface: 814.571
• Negative charged surface: 299.323
• Volume: 736.75
• Hydrophobic surface: 799.071
• Hydrophilic surface: 314.819

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 13

Drug- and Lead-like Properties

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