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PUBCHEM-ZINC05766328

 MMsINC code: MMs03379533
Type: Neutral
Formula: C19H28O
SMILES:   O=C\C(=C\C=C\C(=C/CC=1C(CCCC=1C)(C)C)\C)\C
InChI:   InChI=1/C19H28O/c1-15(8-6-9-16(2)14-20)11-12-18-17(3)10-7-13-19(18,4)5/h6,8-9,11,14H,7,10,12-13H2,1-5H3/b8-6+,15-11-,16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.432 g/mol  logS: -6.38334  SlogP: 5.5508  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116756  Sterimol/B1: 2.51246  Sterimol/B2: 3.00139  Sterimol/B3: 5.26774
  Sterimol/B4: 6.54224  Sterimol/L: 15.7444 
 
 Surface and Volume Properties
  Accessible surface: 548.442  Positive charged surface: 370.775  Negative charged surface: 177.667  Volume: 308.875
  Hydrophobic surface: 451.247  Hydrophilic surface: 97.195
 
 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.