PUBCHEM-ZINC00689681

MMsINC code: MMs02728125

• Type: Neutral
• Formula: C₃₃H₅₂O₇
• SMILES: O1C(C)(C2CCC3(O)C=4C(CCC23C)C2(C(CC3OC(OC3C2)(C)C)C(=O)C=4)C)C(OC1(C)C)CCC(O)(C)C
• InChI: InChI=1/C33H52O7/c1-27(2,35)13-12-26-32(9,40-29(5,6)39-26)25-11-15-33(36)20-16-22(34)21-17-23-24(38-28(3,4)37-23)18-30(21,7)19(20)10-14-31(25,33)8/h16,19,21,23-26,35-36H,10-15,17-18H2,1-9H3/t19-,21+,23+,24-,25-,26+,30+,31-,32+,33-/m1/s1

Potential Energy
Epot(MMFF94)=331.678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.772 g/mol
• logS: -6.28476
• SlogP: 5.4506
• Reactive groups: 1

Topological Properties

• Globularity: 0.0876105
• Sterimol/B1: 2.48182
• Sterimol/B2: 3.10895
• Sterimol/B3: 6.06027
• Sterimol/B4: 7.64903
• Sterimol/L: 21.7663

Surface and Volume Properties

• Accessible surface: 786.964
• Positive charged surface: 555.021
• Negative charged surface: 231.943
• Volume: 550.25
• Hydrophobic surface: 542.484
• Hydrophilic surface: 244.48

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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