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CHEMBRIDGE-ZINC00706866

 MMsINC code: MMs00641256
Type: Neutral
Formula: C23H15F3O7
SMILES:   FC(F)(F)C=1Oc2c(ccc(OC(=O)c3occc3)c2)C(=O)C=1c1cc(OC)c(OC)cc
1
InChI:   InChI=1/C23H15F3O7/c1-29-15-8-5-12(10-18(15)30-2)19-20(27)14-7-6-13(32-22(28)16-4-3-9-31-16)11-17(14)33-21(19)23(24,25)26/h3-11H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.36 g/mol  logS: -7.60746  SlogP: 5.4846  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0507171  Sterimol/B1: 2.49577  Sterimol/B2: 2.66564  Sterimol/B3: 5.7288
  Sterimol/B4: 7.07067  Sterimol/L: 21.7981 
 
 Surface and Volume Properties
  Accessible surface: 698.052  Positive charged surface: 383.851  Negative charged surface: 314.201  Volume: 379.125
  Hydrophobic surface: 515.239  Hydrophilic surface: 182.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.