PUBCHEM-ZINC05978189

MMsINC code: MMs03473533

• Type: Neutral
• Formula: C₂₂H₃₆O₆
• SMILES: O(C(=O)C)C1CC(O)C(C\C=C\CCCC(O)=O)C1\C=C\C(O)CCCCC
• InChI: InChI=1/C22H36O6/c1-3-4-7-10-17(24)13-14-19-18(11-8-5-6-9-12-22(26)27)20(25)15-21(19)28-16(2)23/h5,8,13-14,17-21,24-25H,3-4,6-7,9-12,15H2,1-2H3,(H,26,27)/b8-5+,14-13+/t17-,18+,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=55.1051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.524 g/mol
• logS: -3.65441
• SlogP: 3.6137
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424095
• Sterimol/B1: 3.18117
• Sterimol/B2: 3.68086
• Sterimol/B3: 3.8507
• Sterimol/B4: 10.7543
• Sterimol/L: 20.7638

Surface and Volume Properties

• Accessible surface: 782.121
• Positive charged surface: 572.96
• Negative charged surface: 209.161
• Volume: 408.375
• Hydrophobic surface: 531.818
• Hydrophilic surface: 250.303

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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