PUBCHEM-ZINC05978010

MMsINC code: MMs03473376

• Type: Neutral
• Formula: C₂₂H₃₆O₄
• SMILES: O=C1CCC(\C=C\C(O)C(CCCC)(C)C)C1C\C=C\CCCC(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/h6,8,13,15,17-18,20,24H,4-5,7,9-12,14,16H2,1-3H3,(H,25,26)/b8-6+,15-13+/t17-,18-,20-/m1/s1

Potential Energy
Epot(MMFF94)=58.2004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.526 g/mol
• logS: -3.73838
• SlogP: 4.9164
• Reactive groups: 0

Topological Properties

• Globularity: 0.0463459
• Sterimol/B1: 3.60531
• Sterimol/B2: 3.73951
• Sterimol/B3: 4.51858
• Sterimol/B4: 8.32743
• Sterimol/L: 20.8012

Surface and Volume Properties

• Accessible surface: 715.556
• Positive charged surface: 495.531
• Negative charged surface: 220.026
• Volume: 392
• Hydrophobic surface: 471.717
• Hydrophilic surface: 243.839

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