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PUBCHEM-ZINC05854156

 MMsINC code: MMs03418619
Type: Neutral
Formula: C22H31FO2
SMILES:   F\C(\C(=C/C(OCC)=O)\C)=C/C=C(/C=C\C=1C(CCCC=1C)(C)C)\C
InChI:   InChI=1/C22H31FO2/c1-7-25-21(24)15-18(4)20(23)13-11-16(2)10-12-19-17(3)9-8-14-22(19,5)6/h10-13,15H,7-9,14H2,1-6H3/b12-10-,16-11+,18-15-,20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.486 g/mol  logS: -7.47241  SlogP: 6.4872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343716  Sterimol/B1: 3.60184  Sterimol/B2: 4.02132  Sterimol/B3: 5.65084
  Sterimol/B4: 6.69166  Sterimol/L: 13.9905 
 
 Surface and Volume Properties
  Accessible surface: 559.289  Positive charged surface: 380.224  Negative charged surface: 179.065  Volume: 360.125
  Hydrophobic surface: 500.74  Hydrophilic surface: 58.549
 
 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.