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PUBCHEM-ZINC03015314

 MMsINC code: MMs02979985
Type: Neutral
Formula: C30H27F2O4+
SMILES:   Fc1cc(ccc1OCC)-c1cc([o+]c(c1)\C=C\c1ccc(OC)cc1)-c1cc(F)c(OCC
)cc1
InChI:   InChI=1/C30H27F2O4/c1-4-34-28-14-9-21(17-26(28)31)23-16-25(13-8-20-6-11-24(33-3)12-7-20)36-30(19-23)22-10-15-29(35-5-2)27(32)18-22/h6-19H,4-5H2,1-3H3/q+1/b13-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.538 g/mol  logS: -9.87506  SlogP: 8.1493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00537509  Sterimol/B1: 2.37638  Sterimol/B2: 2.37642  Sterimol/B3: 9.68441
  Sterimol/B4: 9.73428  Sterimol/L: 19.8601 
 
 Surface and Volume Properties
  Accessible surface: 842.138  Positive charged surface: 477.255  Negative charged surface: 346.734  Volume: 466.625
  Hydrophobic surface: 757.059  Hydrophilic surface: 85.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules: no related molecules available.