NCID-ZINC04353173

MMsINC code: MMs02383599

• Type: Neutral
• Formula: C₂₈H₃₈O₁₉
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC1C(OC(=O)C)C(OC(=O)C)C(OC1COC(=O)C)OC(=O)C
• InChI: InChI=1/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3/t19-,20-,21+,22+,23+,24-,25-,26+,27+,28+/m0/s1

Potential Energy
Epot(MMFF94)=122.144 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: 0.331581
• Sterimol/B1: 2.13392
• Sterimol/B2: 2.28388
• Sterimol/B3: 9.81264
• Sterimol/B4: 12.1949
• Sterimol/L: 16.9269

Surface and Volume Properties

• Accessible surface: 994.872
• Positive charged surface: 612.648
• Negative charged surface: 382.224
• Volume: 585.125
• Hydrophobic surface: 734.841
• Hydrophilic surface: 260.031

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