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KEYORGANICS-ZINC01386467

 MMsINC code: MMs02096660
Type: Neutral
Formula: C20H12ClFN2O4
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C(Oc1onc(c1)-c1ccccc1)=O
InChI:   InChI=1/C20H12ClFN2O4/c1-11-17(19(24-27-11)18-13(21)8-5-9-14(18)22)20(25)26-16-10-15(23-28-16)12-6-3-2-4-7-12/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.777 g/mol  logS: -7.23592  SlogP: 5.31672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870742  Sterimol/B1: 2.21287  Sterimol/B2: 3.78064  Sterimol/B3: 4.39879
  Sterimol/B4: 10.3435  Sterimol/L: 16.4946 
 
 Surface and Volume Properties
  Accessible surface: 628.856  Positive charged surface: 268.395  Negative charged surface: 360.461  Volume: 335
  Hydrophobic surface: 547.807  Hydrophilic surface: 81.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.