PUBCHEM-ZINC05822273

MMsINC code: MMs03401272

• Type: Neutral
• Formula: C₂₂H₃₈O₆
• SMILES: OC1CC(=O)C(CCCCCCC(O)=O)C1\C=C\C(O)C(OC)(CCCC)C
• InChI: InChI=1/C22H38O6/c1-4-5-14-22(2,28-3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h12-13,16-17,19-20,24-25H,4-11,14-15H2,1-3H3,(H,26,27)/b13-12+/t16-,17-,19-,20-,22-/m1/s1

Potential Energy
Epot(MMFF94)=73.0184 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.54 g/mol
• logS: -3.42258
• SlogP: 3.4901
• Reactive groups: 0

Topological Properties

• Globularity: 0.0393576
• Sterimol/B1: 2.6326
• Sterimol/B2: 5.01097
• Sterimol/B3: 5.67889
• Sterimol/B4: 6.31809
• Sterimol/L: 22.4534

Surface and Volume Properties

• Accessible surface: 749.397
• Positive charged surface: 562.657
• Negative charged surface: 186.739
• Volume: 413.375
• Hydrophobic surface: 501.446
• Hydrophilic surface: 247.951

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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