NCID-ZINC05941442

MMsINC code: MMs02512489

• Type: Neutral
• Formula: C₃₅H₅₂O₆
• SMILES: O1CC23C(CCC4(C2CC=C2C5CC(CC(OC(=O)C=C(C)C)C5(CCC24C)C(O)=O)(C)C)C)C(C)(C)C1(O)CC3
• InChI: InChI=1/C35H52O6/c1-21(2)17-27(36)41-26-19-29(3,4)18-23-22-9-10-25-32(8,31(22,7)13-15-34(23,26)28(37)38)12-11-24-30(5,6)35(39)16-14-33(24,25)20-40-35/h9,17,23-26,39H,10-16,18-20H2,1-8H3,(H,37,38)/t23-,24+,25+,26+,31-,32+,33+,34-,35-/m0/s1

Potential Energy
Epot(MMFF94)=259.731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 568.795 g/mol
• logS: -8.43816
• SlogP: 7.0595
• Reactive groups: 0

Topological Properties

• Globularity: 0.199373
• Sterimol/B1: 3.26831
• Sterimol/B2: 3.46974
• Sterimol/B3: 6.55733
• Sterimol/B4: 9.76416
• Sterimol/L: 17.5886

Surface and Volume Properties

• Accessible surface: 782.682
• Positive charged surface: 544.729
• Negative charged surface: 237.953
• Volume: 559.5
• Hydrophobic surface: 569.621
• Hydrophilic surface: 213.061

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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