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CHEMBRIDGE-ZINC02817064

 MMsINC code: MMs00718143
Type: Neutral
Formula: C21H20ClFN2O3
SMILES:   Clc1cc(ccc1OC(CC)C)\C=C\1/NC(=O)N(Cc2ccccc2F)C/1=O
InChI:   InChI=1/C21H20ClFN2O3/c1-3-13(2)28-19-9-8-14(10-16(19)22)11-18-20(26)25(21(27)24-18)12-15-6-4-5-7-17(15)23/h4-11,13H,3,12H2,1-2H3,(H,24,27)/b18-11-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.853 g/mol  logS: -6.0775  SlogP: 5.0157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594627  Sterimol/B1: 2.3627  Sterimol/B2: 3.00639  Sterimol/B3: 5.18102
  Sterimol/B4: 6.0362  Sterimol/L: 18.4961 
 
 Surface and Volume Properties
  Accessible surface: 655.591  Positive charged surface: 360.413  Negative charged surface: 295.178  Volume: 360.75
  Hydrophobic surface: 522.42  Hydrophilic surface: 133.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.