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PUBCHEM-ZINC05820398

 MMsINC code: MMs03399395
Type: Neutral
Formula: C22H34O4
SMILES:   OC1CC2C(C\C(\C2)=C/CCCC(O)=O)C1C#CC(O)CCCCCC
InChI:   InChI=1/C22H34O4/c1-2-3-4-5-9-18(23)11-12-19-20-14-16(8-6-7-10-22(25)26)13-17(20)15-21(19)24/h8,17-21,23-24H,2-7,9-10,13-15H2,1H3,(H,25,26)/b16-8+/t17-,18-,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.51 g/mol  logS: -4.60665  SlogP: 3.90941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495701  Sterimol/B1: 3.33084  Sterimol/B2: 3.77946  Sterimol/B3: 5.13012
  Sterimol/B4: 8.63271  Sterimol/L: 21.236 
 
 Surface and Volume Properties
  Accessible surface: 731.013  Positive charged surface: 545.05  Negative charged surface: 185.963  Volume: 384.875
  Hydrophobic surface: 487.986  Hydrophilic surface: 243.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03399396
PUBCHEM-ZINC05820398