PUBCHEM-ZINC05977449

MMsINC code: MMs03472875

• Type: Neutral
• Formula: C₂₂H₃₀O₄
• SMILES: O=C1C=CC(C\C=C/C\C=C\C\C=C\CC)C1\C=C/C(O)CCC(O)=O
• InChI: InChI=1/C22H30O4/c1-2-3-4-5-6-7-8-9-10-11-18-12-16-21(24)20(18)15-13-19(23)14-17-22(25)26/h3-4,6-7,9-10,12-13,15-16,18-20,23H,2,5,8,11,14,17H2,1H3,(H,25,26)/b4-3+,7-6+,10-9-,15-13-/t18-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=84.7464 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.478 g/mol
• logS: -5.29262
• SlogP: 4.3885
• Reactive groups: 1

Topological Properties

• Globularity: 0.0740698
• Sterimol/B1: 2.92878
• Sterimol/B2: 4.91446
• Sterimol/B3: 5.79474
• Sterimol/B4: 6.69555
• Sterimol/L: 18.5053

Surface and Volume Properties

• Accessible surface: 709.95
• Positive charged surface: 462.702
• Negative charged surface: 247.249
• Volume: 375.75
• Hydrophobic surface: 415.144
• Hydrophilic surface: 294.806

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: 1