PUBCHEM-ZINC05550756

MMsINC code: MMs03304568

• Type: Neutral
• Formula: C₂₂H₃₈O₅
• SMILES: OC1CC(O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCCCC(O)=O
• InChI: InChI=1/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6+,15-14+/t17-,18+,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=53.4499 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.541 g/mol
• logS: -4.06678
• SlogP: 3.8231
• Reactive groups: 0

Topological Properties

• Globularity: 0.0359523
• Sterimol/B1: 3.39109
• Sterimol/B2: 3.59165
• Sterimol/B3: 3.83642
• Sterimol/B4: 9.80917
• Sterimol/L: 22.416

Surface and Volume Properties

• Accessible surface: 778.34
• Positive charged surface: 596.835
• Negative charged surface: 181.505
• Volume: 408.25
• Hydrophobic surface: 512.049
• Hydrophilic surface: 266.291

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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