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PUBCHEM-ZINC06070036

 MMsINC code: MMs03522934
Type: Neutral
Formula: C22H28O2
SMILES:   OC(=O)\C=C(/C=C/c1ccc(cc1C)C=1C(CCCC=1C)(C)C)\C
InChI:   InChI=1/C22H28O2/c1-15(13-20(23)24)8-9-18-10-11-19(14-17(18)3)21-16(2)7-6-12-22(21,4)5/h8-11,13-14H,6-7,12H2,1-5H3,(H,23,24)/b9-8+,15-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.464 g/mol  logS: -7.21697  SlogP: 6.02272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739602  Sterimol/B1: 2.32352  Sterimol/B2: 3.18355  Sterimol/B3: 5.24456
  Sterimol/B4: 7.37851  Sterimol/L: 18.4159 
 
 Surface and Volume Properties
  Accessible surface: 596.852  Positive charged surface: 382.056  Negative charged surface: 214.796  Volume: 345.625
  Hydrophobic surface: 475.424  Hydrophilic surface: 121.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03522935
PUBCHEM-ZINC06070036