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PUBCHEM-ZINC03015327

 MMsINC code: MMs02979991
Type: Neutral
Formula: C31H30FO3+
SMILES:   Fc1ccc(cc1)\C=C\c1[o+]c(cc(c1)-c1ccc(OCCC)cc1)-c1ccc(OCCC)cc
1
InChI:   InChI=1/C31H30FO3/c1-3-19-33-28-15-8-24(9-16-28)26-21-30(14-7-23-5-12-27(32)13-6-23)35-31(22-26)25-10-17-29(18-11-25)34-20-4-2/h5-18,21-22H,3-4,19-20H2,1-2H3/q+1/b14-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.576 g/mol  logS: -9.93324  SlogP: 8.7818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00603434  Sterimol/B1: 2.37562  Sterimol/B2: 2.37795  Sterimol/B3: 9.47358
  Sterimol/B4: 10.6558  Sterimol/L: 20.9275 
 
 Surface and Volume Properties
  Accessible surface: 861.719  Positive charged surface: 480.791  Negative charged surface: 362.447  Volume: 478.25
  Hydrophobic surface: 785.137  Hydrophilic surface: 76.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.