PUBCHEM-ZINC05973272

MMsINC code: MMs03468782

• Type: Neutral
• Formula: C₂₁H₃₄O₅
• SMILES: OC1CC(=O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCC(OC)=O
• InChI: InChI=1/C21H34O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-19,22-23H,3-4,6-7,9-12,15H2,1-2H3/b8-5+,14-13+/t16-,17-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=47.5862 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.498 g/mol
• logS: -3.66271
• SlogP: 3.3395
• Reactive groups: 1

Topological Properties

• Globularity: 0.0445252
• Sterimol/B1: 2.55112
• Sterimol/B2: 3.06904
• Sterimol/B3: 4.575
• Sterimol/B4: 7.51288
• Sterimol/L: 23.697

Surface and Volume Properties

• Accessible surface: 730.939
• Positive charged surface: 557.096
• Negative charged surface: 173.843
• Volume: 385.125
• Hydrophobic surface: 536.48
• Hydrophilic surface: 194.459

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