PUBCHEM-ZINC05761801

MMsINC code: MMs03375145

• Type: Neutral
• Formula: C₂₃H₄₀O₅
• SMILES: O1C(O)(C(C(=O)C(C\C(=C/CC)\C)C)C)C(C)C(O)C(C)C1C(C(=O)CC)C
• InChI: InChI=1/C23H40O5/c1-9-11-13(3)12-14(4)20(25)17(7)23(27)18(8)21(26)16(6)22(28-23)15(5)19(24)10-2/h11,14-18,21-22,26-27H,9-10,12H2,1-8H3/b13-11-/t14-,15-,16-,17-,18+,21+,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=91.9213 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.568 g/mol
• logS: -3.64395
• SlogP: 3.9098
• Reactive groups: 1

Topological Properties

• Globularity: 0.15355
• Sterimol/B1: 3.17111
• Sterimol/B2: 3.34394
• Sterimol/B3: 5.74079
• Sterimol/B4: 7.44469
• Sterimol/L: 16.3975

Surface and Volume Properties

• Accessible surface: 666.899
• Positive charged surface: 471.744
• Negative charged surface: 195.155
• Volume: 419
• Hydrophobic surface: 465.749
• Hydrophilic surface: 201.15

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