PUBCHEM-ZINC06379535

MMsINC code: MMs03692823

• Type: Neutral
• Formula: C₂₆H₃₆O₅
• SMILES: O(C(=O)\C(=C\C(CCCC)C)\C)C1C2=CC(=O)C(CC2(C)C(CC1)C(O)=O)C(C=C)=C
• InChI: InChI=1/C26H36O5/c1-7-9-10-16(3)13-18(5)25(30)31-23-12-11-20(24(28)29)26(6)15-19(17(4)8-2)22(27)14-21(23)26/h8,13-14,16,19-20,23H,2,4,7,9-12,15H2,1,3,5-6H3,(H,28,29)/b18-13+/t16-,19+,20-,23-,26-/m1/s1

Potential Energy
Epot(MMFF94)=91.7713 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.569 g/mol
• logS: -6.89104
• SlogP: 5.4293
• Reactive groups: 1

Topological Properties

• Globularity: 0.0682695
• Sterimol/B1: 3.23093
• Sterimol/B2: 4.78869
• Sterimol/B3: 5.21456
• Sterimol/B4: 7.68905
• Sterimol/L: 19.9669

Surface and Volume Properties

• Accessible surface: 734.721
• Positive charged surface: 463.883
• Negative charged surface: 270.838
• Volume: 442.75
• Hydrophobic surface: 486.208
• Hydrophilic surface: 248.513

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1