PUBCHEM-ZINC06037561

MMsINC code: MMs03507615

• Type: Neutral
• Formula: C₂₄H₃₂O₆
• SMILES: O1C23C4OC(C(=C)C(=O)C4(C)C1=O)C(CC(CCCC2C=C(C(O)=O)C(C3)C)C)C
• InChI: InChI=1/C24H32O6/c1-12-7-6-8-16-10-17(20(26)27)14(3)11-24(16)21-23(5,22(28)30-24)19(25)15(4)18(29-21)13(2)9-12/h10,12-14,16,18,21H,4,6-9,11H2,1-3,5H3,(H,26,27)/t12-,13+,14+,16+,18-,21-,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=121.617 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.514 g/mol
• logS: -5.26673
• SlogP: 3.6942
• Reactive groups: 1

Topological Properties

• Globularity: 0.121811
• Sterimol/B1: 2.23962
• Sterimol/B2: 2.97293
• Sterimol/B3: 4.92879
• Sterimol/B4: 9.46652
• Sterimol/L: 13.8218

Surface and Volume Properties

• Accessible surface: 596.924
• Positive charged surface: 376.878
• Negative charged surface: 220.046
• Volume: 397.875
• Hydrophobic surface: 344.505
• Hydrophilic surface: 252.419

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1