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PUBCHEM-ZINC05854167

 MMsINC code: MMs03418625
Type: Neutral
Formula: C22H32O2
SMILES:   O(CC)C(=O)\C=C(/C=C\C=C(\C=C/C=1C(CCCC=1C)(C)C)/C)\C
InChI:   InChI=1/C22H32O2/c1-7-24-21(23)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3/b11-8-,14-13-,17-10+,18-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -8.33697  SlogP: 6.0811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279251  Sterimol/B1: 3.46921  Sterimol/B2: 3.61967  Sterimol/B3: 5.21551
  Sterimol/B4: 7.41704  Sterimol/L: 14.0155 
 
 Surface and Volume Properties
  Accessible surface: 578.561  Positive charged surface: 411.497  Negative charged surface: 167.064  Volume: 362.125
  Hydrophobic surface: 513.246  Hydrophilic surface: 65.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.