NCID-ZINC05341138

MMsINC code: MMs02453489

• Type: Neutral
• Formula: C₂₆H₃₆O₁₇
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OCC1OCC(OC(=O)C)C(OC(=O)C)C1OC(=O)C
• InChI: InChI=1/C26H36O17/c1-11(27)34-9-20-23(40-15(5)31)24(41-16(6)32)25(42-17(7)33)26(43-20)36-8-18-21(38-13(3)29)22(39-14(4)30)19(10-35-18)37-12(2)28/h18-26H,8-10H2,1-7H3/t18-,19-,20-,21+,22-,23+,24+,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=123.047 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 620.557 g/mol
• logS: -3.10558
• SlogP: -0.72
• Reactive groups: 0

Topological Properties

• Globularity: 0.171563
• Sterimol/B1: 2.44697
• Sterimol/B2: 4.55851
• Sterimol/B3: 5.7
• Sterimol/B4: 12.4471
• Sterimol/L: 18.419

Surface and Volume Properties

• Accessible surface: 933.128
• Positive charged surface: 590.147
• Negative charged surface: 342.981
• Volume: 537.375
• Hydrophobic surface: 714.811
• Hydrophilic surface: 218.317

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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