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PUBCHEM-ZINC05766236

 MMsINC code: MMs03379489
Type: Neutral
Formula: C22H30O
SMILES:   O=C\C=C/1\C=C(CCC\1)\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C
InChI:   InChI=1/C22H30O/c1-17(15-20-9-5-8-19(16-20)12-14-23)10-11-21-18(2)7-6-13-22(21,3)4/h10-12,14-16H,5-9,13H2,1-4H3/b11-10+,17-15+,19-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.481 g/mol  logS: -7.75082  SlogP: 6.2511  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0601196  Sterimol/B1: 2.36316  Sterimol/B2: 3.18627  Sterimol/B3: 3.96651
  Sterimol/B4: 8.41603  Sterimol/L: 16.2578 
 
 Surface and Volume Properties
  Accessible surface: 600.563  Positive charged surface: 406.039  Negative charged surface: 194.523  Volume: 347.375
  Hydrophobic surface: 499.672  Hydrophilic surface: 100.891
 
 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.