PUBCHEM-ZINC05822258

MMsINC code: MMs03401258

• Type: Neutral
• Formula: C₂₂H₃₄O₅
• SMILES: OC1CC(=O)C(C\C=C\C=C/CC(OC)=O)C1\C=C\CC(O)(CCCC)C
• InChI: InChI=1/C22H34O5/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/h6-10,12,17-18,20,24,26H,4-5,11,13-16H2,1-3H3/b8-6+,9-7-,12-10+/t17-,18-,20-,22-/m1/s1

Potential Energy
Epot(MMFF94)=84.1015 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.509 g/mol
• logS: -3.4589
• SlogP: 3.5056
• Reactive groups: 1

Topological Properties

• Globularity: 0.0449367
• Sterimol/B1: 3.25412
• Sterimol/B2: 3.63096
• Sterimol/B3: 4.7692
• Sterimol/B4: 9.98599
• Sterimol/L: 19.4364

Surface and Volume Properties

• Accessible surface: 751.303
• Positive charged surface: 545.654
• Negative charged surface: 205.649
• Volume: 396
• Hydrophobic surface: 531.462
• Hydrophilic surface: 219.841

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