NCID-ZINC05574043

MMsINC code: MMs02476909

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=193.362 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: 0.0883542
• Sterimol/B1: 3.65727
• Sterimol/B2: 4.68873
• Sterimol/B3: 5.2855
• Sterimol/B4: 9.48627
• Sterimol/L: 21.6559

Surface and Volume Properties

• Accessible surface: 922.453
• Positive charged surface: 622.812
• Negative charged surface: 299.641
• Volume: 583.875
• Hydrophobic surface: 683.66
• Hydrophilic surface: 238.793

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