PUBCHEM-ZINC05978009

MMsINC code: MMs03473374

• Type: Neutral
• Formula: C₂₂H₃₄O₄
• SMILES: O=C1C=CC(\C=C\C(O)C(CCCC)(C)C)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C22H34O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h6,8,12-15,17-18,20,24H,4-5,7,9-11,16H2,1-3H3,(H,25,26)/b8-6+,15-13+/t17-,18-,20-/m1/s1

Potential Energy
Epot(MMFF94)=52.879 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.51 g/mol
• logS: -4.16051
• SlogP: 4.6924
• Reactive groups: 1

Topological Properties

• Globularity: 0.0451534
• Sterimol/B1: 3.41198
• Sterimol/B2: 3.75208
• Sterimol/B3: 4.37213
• Sterimol/B4: 8.36175
• Sterimol/L: 20.8296

Surface and Volume Properties

• Accessible surface: 713.174
• Positive charged surface: 476.524
• Negative charged surface: 236.65
• Volume: 388.375
• Hydrophobic surface: 455.445
• Hydrophilic surface: 257.729

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0