NCID-ZINC05836717

MMsINC code: MMs02504771

• Type: Neutral
• Formula: C₄₀H₅₆O₆
• SMILES: o1cc(cc1)CCC1(O)C(C)C(OC2C(C)=C(CCc3ccoc3)C3(C(C2=O)C(CCC3)(C)C)C)C(=O)C2C1(CCCC2(C)C)C
• InChI: InChI=1/C40H56O6/c1-25-29(12-11-27-14-21-44-23-27)38(7)18-9-16-36(3,4)34(38)30(41)32(25)46-33-26(2)40(43,20-13-28-15-22-45-24-28)39(8)19-10-17-37(5,6)35(39)31(33)42/h14-15,21-24,26,32-35,43H,9-13,16-20H2,1-8H3/t26-,32+,33+,34-,35+,38+,39-,40-/m0/s1

Potential Energy
Epot(MMFF94)=274.833 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 632.882 g/mol
• logS: -10.2828
• SlogP: 8.70604
• Reactive groups: 0

Topological Properties

• Globularity: 0.124153
• Sterimol/B1: 4.00035
• Sterimol/B2: 4.2786
• Sterimol/B3: 5.16579
• Sterimol/B4: 9.71968
• Sterimol/L: 18.9673

Surface and Volume Properties

• Accessible surface: 870.671
• Positive charged surface: 520.724
• Negative charged surface: 349.946
• Volume: 639.25
• Hydrophobic surface: 704.954
• Hydrophilic surface: 165.717

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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