PUBCHEM-ZINC04097944

MMsINC code: MMs03090708

• Type: Neutral
• Formula: C₃₇H₄₀O₉
• SMILES: O1C2(CC(C34OC1(OC2C3C=C(CC1(O)C4C=C(C)C1=O)COC(=O)Cc1ccc(O)cc1OC)Cc1ccccc1)C)C(C)=C
• InChI: InChI=1/C37H40O9/c1-21(2)35-17-23(4)37-28(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-25(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)15-26-11-12-27(38)16-29(26)42-5/h6-14,16,23,28,30,33,38,41H,1,15,17-20H2,2-5H3/t23-,28+,30-,33-,34-,35-,36-,37-/m1/s1

Potential Energy
Epot(MMFF94)=222.218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 628.718 g/mol
• logS: -6.31028
• SlogP: 4.74464
• Reactive groups: 1

Topological Properties

• Globularity: 0.179147
• Sterimol/B1: 3.9095
• Sterimol/B2: 6.62603
• Sterimol/B3: 6.67461
• Sterimol/B4: 9.70943
• Sterimol/L: 18.9115

Surface and Volume Properties

• Accessible surface: 914.495
• Positive charged surface: 614.987
• Negative charged surface: 299.508
• Volume: 589.5
• Hydrophobic surface: 712.197
• Hydrophilic surface: 202.298

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0