PUBCHEM-ZINC03873072

MMsINC code: MMs03081709

• Type: Neutral
• Formula: C₂₆H₄₀O₅
• SMILES: OC1CC(O)C(C\C=C\CCCC(OC(C)C)=O)C1CCC(O)CCc1ccccc1
• InChI: InChI=1/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3+/t21-,22+,23-,24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=89.9653 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.601 g/mol
• logS: -4.27716
• SlogP: 4.18637
• Reactive groups: 1

Topological Properties

• Globularity: 0.048039
• Sterimol/B1: 2.17616
• Sterimol/B2: 2.89916
• Sterimol/B3: 5.85756
• Sterimol/B4: 7.52591
• Sterimol/L: 26.1313

Surface and Volume Properties

• Accessible surface: 825.985
• Positive charged surface: 595.824
• Negative charged surface: 230.161
• Volume: 455.875
• Hydrophobic surface: 643.478
• Hydrophilic surface: 182.507

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 1