NCID-ZINC05955791

MMsINC code: MMs02513219

• Type: Neutral
• Formula: C₂₆H₃₂O₁₀
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)C(OC(=O)C)(C(OC(=O)C)C)C)C=C(C1C2C(=C)C(OC(=O)C)C1)C
• InChI: InChI=1/C26H32O10/c1-11-9-20(34-25(31)26(8,36-17(7)29)14(4)32-15(5)27)22-13(3)24(30)35-23(22)21-12(2)19(10-18(11)21)33-16(6)28/h9,14,18-23H,2-3,10H2,1,4-8H3/t14-,18-,19+,20-,21-,22-,23+,26+/m1/s1

Potential Energy
Epot(MMFF94)=140.207 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.532 g/mol
• logS: -4.07348
• SlogP: 2.3533
• Reactive groups: 0

Topological Properties

• Globularity: 0.27015
• Sterimol/B1: 1.969
• Sterimol/B2: 5.61799
• Sterimol/B3: 7.88479
• Sterimol/B4: 8.20952
• Sterimol/L: 13.6729

Surface and Volume Properties

• Accessible surface: 738.828
• Positive charged surface: 449.52
• Negative charged surface: 289.308
• Volume: 462
• Hydrophobic surface: 525.779
• Hydrophilic surface: 213.049

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0