NCID-ZINC04403183

MMsINC code: MMs02384623

• Type: Neutral
• Formula: C₂₈H₃₈O₁₉
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OCC1OC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
• InChI: InChI=1/C28H38O19/c1-11(29)37-9-19-21(39-12(2)30)23(41-14(4)32)25(43-16(6)34)27(46-19)38-10-20-22(40-13(3)31)24(42-15(5)33)26(44-17(7)35)28(47-20)45-18(8)36/h19-28H,9-10H2,1-8H3/t19-,20-,21+,22+,23+,24+,25+,26+,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=126.854 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 678.593 g/mol
• logS: -3.40184
• SlogP: -0.8308
• Reactive groups: 0

Topological Properties

• Globularity: 0.167189
• Sterimol/B1: 2.40976
• Sterimol/B2: 4.62242
• Sterimol/B3: 5.59122
• Sterimol/B4: 13.6065
• Sterimol/L: 18.3189

Surface and Volume Properties

• Accessible surface: 991.712
• Positive charged surface: 635.208
• Negative charged surface: 356.504
• Volume: 581.125
• Hydrophobic surface: 762.827
• Hydrophilic surface: 228.885

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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