PUBCHEM-ZINC05599143

MMsINC code: MMs03319139

• Type: Neutral
• Formula: C₂₁H₃₂O₅
• SMILES: O1C(CC)C(\C=C\C=C\C(=O)C(CC(C)C(O)C(\C=C/C1=O)C)C)CO
• InChI: InChI=1/C21H32O5/c1-5-19-17(13-22)8-6-7-9-18(23)15(3)12-16(4)21(25)14(2)10-11-20(24)26-19/h6-11,14-17,19,21-22,25H,5,12-13H2,1-4H3/b8-6+,9-7+,11-10-/t14-,15+,16-,17+,19+,21+/m0/s1

Potential Energy
Epot(MMFF94)=134.56 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.482 g/mol
• logS: -2.64943
• SlogP: 2.8273
• Reactive groups: 1

Topological Properties

• Globularity: 0.121272
• Sterimol/B1: 3.29389
• Sterimol/B2: 3.50302
• Sterimol/B3: 4.141
• Sterimol/B4: 7.37376
• Sterimol/L: 14.5008

Surface and Volume Properties

• Accessible surface: 581.78
• Positive charged surface: 413.985
• Negative charged surface: 167.795
• Volume: 369
• Hydrophobic surface: 404.09
• Hydrophilic surface: 177.69

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1