PUBCHEM-ZINC05514856

MMsINC code: MMs03294267

• Type: Neutral
• Formula: C₂₂H₃₆O₅
• SMILES: OC1CC(=O)C(CC\C=C\CCC(OC)=O)C1\C=C\CC(O)(CCCC)C
• InChI: InChI=1/C22H36O5/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/h6-7,10,12,17-18,20,24,26H,4-5,8-9,11,13-16H2,1-3H3/b7-6+,12-10+/t17-,18-,20-,22+/m1/s1

Potential Energy
Epot(MMFF94)=60.4547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.525 g/mol
• logS: -3.03677
• SlogP: 3.7296
• Reactive groups: 1

Topological Properties

• Globularity: 0.0441778
• Sterimol/B1: 3.28835
• Sterimol/B2: 3.44991
• Sterimol/B3: 4.4969
• Sterimol/B4: 8.7344
• Sterimol/L: 23.2805

Surface and Volume Properties

• Accessible surface: 754.348
• Positive charged surface: 568.783
• Negative charged surface: 185.565
• Volume: 405.25
• Hydrophobic surface: 539.879
• Hydrophilic surface: 214.469

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