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PUBCHEM-ZINC05854162

 MMsINC code: MMs03418623
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)=187.434 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: 0.165232  Sterimol/B1: 3.5295  Sterimol/B2: 3.98203  Sterimol/B3: 4.17443
  Sterimol/B4: 7.80769  Sterimol/L: 14.2852 
 
 Surface and Volume Properties
  Accessible surface: 588.23  Positive charged surface: 416.17  Negative charged surface: 172.06  Volume: 363.5
  Hydrophobic surface: 525.476  Hydrophilic surface: 62.754
 
 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.