PUBCHEM-ZINC05514861

MMsINC code: MMs03294275

• Type: Neutral
• Formula: C₂₂H₃₈O₅
• SMILES: OC1CC(=O)C(CCCCCCC(OC)=O)C1\C=C/CC(O)(CCCC)C
• InChI: InChI=1/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10-/t17-,18-,20-,22+/m1/s1

Potential Energy
Epot(MMFF94)=70.8308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.541 g/mol
• logS: -3.57419
• SlogP: 3.9536
• Reactive groups: 1

Topological Properties

• Globularity: 0.0509136
• Sterimol/B1: 2.35288
• Sterimol/B2: 2.64702
• Sterimol/B3: 5.7296
• Sterimol/B4: 8.95861
• Sterimol/L: 23.0137

Surface and Volume Properties

• Accessible surface: 750.509
• Positive charged surface: 575.843
• Negative charged surface: 174.666
• Volume: 409.25
• Hydrophobic surface: 562.931
• Hydrophilic surface: 187.578

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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