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PUBCHEM-ZINC03803976

 MMsINC code: MMs03076783
Type: Neutral
Formula: C22H36O4
SMILES:   OC1CC2C(CC(=C2)CCCCC(OC)=O)C1\C=C\C(O)CCCCC
InChI:   InChI=1/C22H36O4/c1-3-4-5-9-18(23)11-12-19-20-14-16(13-17(20)15-21(19)24)8-6-7-10-22(25)26-2/h11-13,17-21,23-24H,3-10,14-15H2,1-2H3/b12-11+/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)=54.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.526 g/mol  logS: -3.76789  SlogP: 4.1605  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0249824  Sterimol/B1: 2.70095  Sterimol/B2: 3.58361  Sterimol/B3: 4.1585
  Sterimol/B4: 7.7369  Sterimol/L: 24.5733 
 
 Surface and Volume Properties
  Accessible surface: 749.542  Positive charged surface: 598.393  Negative charged surface: 151.149  Volume: 391.375
  Hydrophobic surface: 580.862  Hydrophilic surface: 168.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.