NCID-ZINC05836733

MMsINC code: MMs02504776

• 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)=367.327 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: 0.177407
• Sterimol/B1: 2.35717
• Sterimol/B2: 5.20623
• Sterimol/B3: 7.69514
• Sterimol/B4: 8.2356
• Sterimol/L: 19.9925

Surface and Volume Properties

• Accessible surface: 884.402
• Positive charged surface: 525.953
• Negative charged surface: 358.448
• Volume: 633
• Hydrophobic surface: 726.082
• Hydrophilic surface: 158.32

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