NCID-ZINC05553926

MMsINC code: MMs02474984

• Type: Neutral
• Formula: C₃₂H₄₆O₁₂
• SMILES: O1C2C=3C(C(OC(=O)CCCCC)C(OC(=O)\C(=C/C)\C)C=3C)C(OC(=O)C)(CC(OC(=O)CCC)C2(O)C(O)(C)C1=O)C
• InChI: InChI=1/C32H46O12/c1-9-12-13-15-22(35)41-26-24-23(18(5)25(26)42-28(36)17(4)11-3)27-32(39,31(8,38)29(37)43-27)20(40-21(34)14-10-2)16-30(24,7)44-19(6)33/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)=323.02 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: 0.0753786
• Sterimol/B1: 2.41943
• Sterimol/B2: 3.49252
• Sterimol/B3: 4.35802
• Sterimol/B4: 12.4634
• Sterimol/L: 20.0893

Surface and Volume Properties

• Accessible surface: 921.51
• Positive charged surface: 627.52
• Negative charged surface: 293.99
• Volume: 579.875
• Hydrophobic surface: 677.856
• Hydrophilic surface: 243.654

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