NCID-ZINC05574036

MMsINC code: MMs02476906

• Type: Neutral
• Formula: C₃₂H₄₆O₁₂
• SMILES: O1C2C=3C(C(OC(=O)CCCC)C(OC(=O)\C(=C/C)\C)C=3C)C(OC(=O)C)(CC(OC(=O)CCCC)C2(O)C(O)(C)C1=O)C
• InChI: InChI=1/C32H46O12/c1-9-12-14-21(34)40-20-16-30(7,44-19(6)33)24-23(27-32(20,39)31(8,38)29(37)43-27)18(5)25(42-28(36)17(4)11-3)26(24)41-22(35)15-13-10-2/h11,20,24-27,38-39H,9-10,12-16H2,1-8H3/b17-11+/t20-,24+,25-,26+,27-,30-,31+,32+/m1/s1

Potential Energy
Epot(MMFF94)=225.251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 622.708 g/mol
• logS: -6.14794
• SlogP: 3.1477
• Reactive groups: 1

Topological Properties

• Globularity: 0.209656
• Sterimol/B1: 2.66925
• Sterimol/B2: 2.94349
• Sterimol/B3: 7.52679
• Sterimol/B4: 10.5685
• Sterimol/L: 18.0922

Surface and Volume Properties

• Accessible surface: 902.968
• Positive charged surface: 599.035
• Negative charged surface: 303.933
• Volume: 584.625
• Hydrophobic surface: 655.072
• Hydrophilic surface: 247.896

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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