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PUBCHEM-ZINC05816877

 MMsINC code: MMs03395992
Type: Neutral
Formula: C22H30O3
SMILES:   O(C(=O)c1ccc(O)cc1)C1CC(C\C=C(\CC\C=C(/C1)\C)/C)(C)C
InChI:   InChI=1/C22H30O3/c1-16-6-5-7-17(2)14-20(15-22(3,4)13-12-16)25-21(24)18-8-10-19(23)11-9-18/h7-12,20,23H,5-6,13-15H2,1-4H3/b16-12-,17-7+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.479 g/mol  logS: -5.12795  SlogP: 5.8005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216398  Sterimol/B1: 2.46446  Sterimol/B2: 3.01479  Sterimol/B3: 6.58406
  Sterimol/B4: 7.13202  Sterimol/L: 15.4044 
 
 Surface and Volume Properties
  Accessible surface: 578.227  Positive charged surface: 369  Negative charged surface: 209.227  Volume: 357.5
  Hydrophobic surface: 463.453  Hydrophilic surface: 114.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.