NCID-ZINC05839876

MMsINC code: MMs02505374

• Type: Neutral
• Formula: C₄₂H₅₈O₄
• SMILES: Oc1c(cc(cc1O)C(CC\C=C(/CCC=C(C)C)\C)(C=C)C)-c1cc(cc(O)c1O)C(CC\C=C(\CCC=C(C)C)/C)(C=C)C
• InChI: InChI=1/C42H58O4/c1-11-41(9,23-15-21-31(7)19-13-17-29(3)4)33-25-35(39(45)37(43)27-33)36-26-34(28-38(44)40(36)46)42(10,12-2)24-16-22-32(8)20-14-18-30(5)6/h11-12,17-18,21-22,25-28,43-46H,1-2,13-16,19-20,23-24H2,3-10H3/b31-21+,32-22+/t41-,42-/m1/s1

Potential Energy
Epot(MMFF94)=263.245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 626.922 g/mol
• logS: -14.783
• SlogP: 12.0092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0435066
• Sterimol/B1: 4.00667
• Sterimol/B2: 4.26544
• Sterimol/B3: 5.99279
• Sterimol/B4: 7.16975
• Sterimol/L: 30.6097

Surface and Volume Properties

• Accessible surface: 1119.26
• Positive charged surface: 751.534
• Negative charged surface: 366.881
• Volume: 684.625
• Hydrophobic surface: 806.83
• Hydrophilic surface: 312.43

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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