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PUBCHEM-ZINC03130940

 MMsINC code: MMs02998780
Type: Neutral
Formula: C38H28O2+2
SMILES:   [o+]1c(cc(cc1\C=C\C=C\c1[o+]c(cc(c1)-c1ccccc1)-c1ccccc1)-c1c
cccc1)-c1ccccc1
InChI:   InChI=1/C38H28O2/c1-5-15-29(16-6-1)33-25-35(39-37(27-33)31-19-9-3-10-20-31)23-13-14-24-36-26-34(30-17-7-2-8-18-30)28-38(40-36)32-21-11-4-12-22-32/h1-28H/q+2/b23-13+,24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.64 g/mol  logS: -13.8327  SlogP: 10.8294  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.77649e-07  Sterimol/B1: 2.1  Sterimol/B2: 2.10527  Sterimol/B3: 4.7527
  Sterimol/B4: 11.6462  Sterimol/L: 22.8611 
 
 Surface and Volume Properties
  Accessible surface: 903.928  Positive charged surface: 399.791  Negative charged surface: 470.923  Volume: 530.875
  Hydrophobic surface: 872.023  Hydrophilic surface: 31.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.