PUBCHEM-ZINC05819925

MMsINC code: MMs03399000

• Type: Neutral
• Formula: C₂₂H₃₆O₄
• SMILES: O=C1C=CC(\C=C\C(O)C(CCCC)(C)C)C1CCCCCCC(O)=O
• InChI: InChI=1/C22H36O4/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/h12-15,17-18,20,24H,4-11,16H2,1-3H3,(H,25,26)/b15-13+/t17-,18-,20-/m1/s1

Potential Energy
Epot(MMFF94)=49.2307 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.526 g/mol
• logS: -4.69793
• SlogP: 4.9164
• Reactive groups: 1

Topological Properties

• Globularity: 0.0304922
• Sterimol/B1: 2.75022
• Sterimol/B2: 3.34383
• Sterimol/B3: 3.75541
• Sterimol/B4: 7.98688
• Sterimol/L: 23.7675

Surface and Volume Properties

• Accessible surface: 711.778
• Positive charged surface: 497.887
• Negative charged surface: 213.892
• Volume: 393.875
• Hydrophobic surface: 474.818
• Hydrophilic surface: 236.96

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