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PUBCHEM-ZINC01098053

 MMsINC code: MMs02769505
Type: Neutral
Formula: C22H18ClF3N2O6
SMILES:   Clc1cc2OC(Oc2cc1)(NC(Oc1cc2c(n(C)c(C)c2C(OCC)=O)cc1)=O)C(F)(
F)F
InChI:   InChI=1/C22H18ClF3N2O6/c1-4-31-19(29)18-11(2)28(3)15-7-6-13(10-14(15)18)32-20(30)27-22(21(24,25)26)33-16-8-5-12(23)9-17(16)34-22/h5-10H,4H2,1-3H3,(H,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.841 g/mol  logS: -6.75164  SlogP: 5.87182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196513  Sterimol/B1: 2.49567  Sterimol/B2: 3.41273  Sterimol/B3: 6.90089
  Sterimol/B4: 10.2931  Sterimol/L: 15.6405 
 
 Surface and Volume Properties
  Accessible surface: 730.923  Positive charged surface: 368.218  Negative charged surface: 358.595  Volume: 400.875
  Hydrophobic surface: 515.361  Hydrophilic surface: 215.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.