NCID-ZINC05341143

MMsINC code: MMs02453492

• 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)=120.15 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: 0.193133
• Sterimol/B1: 2.46642
• Sterimol/B2: 5.17416
• Sterimol/B3: 6.37242
• Sterimol/B4: 13.0542
• Sterimol/L: 18.718

Surface and Volume Properties

• Accessible surface: 913.402
• Positive charged surface: 573.112
• Negative charged surface: 340.291
• Volume: 538.375
• Hydrophobic surface: 682.742
• Hydrophilic surface: 230.66

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