NCID-ZINC05941442

MMsINC code: MMs02512490

• Type: Ionized
• Formula: C₃₅H₅₁O₆-
• 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)/p-1/t23-,24+,25+,26+,31-,32+,33+,34-,35-/m0/s1

Potential Energy
Epot(MMFF94)=171.677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 567.787 g/mol
• logS: -8.69861
• SlogP: 5.7248
• Reactive groups: 0

Topological Properties

• Globularity: 0.214299
• Sterimol/B1: 2.51732
• Sterimol/B2: 3.923
• Sterimol/B3: 6.56301
• Sterimol/B4: 10.1051
• Sterimol/L: 17.7394

Surface and Volume Properties

• Accessible surface: 792.939
• Positive charged surface: 542.695
• Negative charged surface: 250.244
• Volume: 578.75
• Hydrophobic surface: 588.22
• Hydrophilic surface: 204.719

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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