PUBCHEM-ZINC05114644

MMsINC code: MMs03202890

• Type: Neutral
• Formula: C₂₂H₃₆O₆
• SMILES: OC1CC(=O)C(C(=O)CCCCCC(OC)=O)C1\C=C\C(O)(CCCCC)C
• InChI: InChI=1/C22H36O6/c1-4-5-9-13-22(2,27)14-12-16-18(24)15-19(25)21(16)17(23)10-7-6-8-11-20(26)28-3/h12,14,16,18,21,24,27H,4-11,13,15H2,1-3H3/b14-12+/t16-,18+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=49.2324 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.524 g/mol
• logS: -3.39032
• SlogP: 3.1326
• Reactive groups: 1

Topological Properties

• Globularity: 0.0335189
• Sterimol/B1: 2.84921
• Sterimol/B2: 2.97492
• Sterimol/B3: 4.30917
• Sterimol/B4: 9.24566
• Sterimol/L: 24.2391

Surface and Volume Properties

• Accessible surface: 780.14
• Positive charged surface: 580.33
• Negative charged surface: 199.81
• Volume: 408.25
• Hydrophobic surface: 553.98
• Hydrophilic surface: 226.16

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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