NCID-ZINC06003478

MMsINC code: MMs02514943

• Type: Neutral
• Formula: C₂₄H₃₆O₈
• SMILES: O1C2(C)C(O)(C3(C(C(O)C2OC(=O)C)C(CCC3OC(=O)C)(C)C)C)C(=O)CC1(C=C)C
• InChI: InChI=1/C24H36O8/c1-9-21(6)12-15(27)24(29)22(7)16(30-13(2)25)10-11-20(4,5)18(22)17(28)19(31-14(3)26)23(24,8)32-21/h9,16-19,28-29H,1,10-12H2,2-8H3/t16-,17-,18-,19-,21-,22-,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=187.344 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.544 g/mol
• logS: -3.95978
• SlogP: 2.0907
• Reactive groups: 0

Topological Properties

• Globularity: 0.317067
• Sterimol/B1: 2.15924
• Sterimol/B2: 2.52366
• Sterimol/B3: 6.58619
• Sterimol/B4: 10.6483
• Sterimol/L: 12.701

Surface and Volume Properties

• Accessible surface: 640.086
• Positive charged surface: 392.457
• Negative charged surface: 247.628
• Volume: 425.75
• Hydrophobic surface: 433.876
• Hydrophilic surface: 206.21

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1