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IFLAB-ZINC01448601

 MMsINC code: MMs01984409
Type: Tautomer
Formula: C22H17ClN2O4
SMILES:   Clc1ccc(nc1)N\C=C/1\c2c(oc(C)c2C(OCC)=O)-c2c(cccc2)C\1=O
InChI:   InChI=1/C22H17ClN2O4/c1-3-28-22(27)18-12(2)29-21-15-7-5-4-6-14(15)20(26)16(19(18)21)11-25-17-9-8-13(23)10-24-17/h4-11H,3H2,1-2H3,(H,24,25)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.841 g/mol  logS: -6.48872  SlogP: 5.12942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102037  Sterimol/B1: 2.26435  Sterimol/B2: 4.86107  Sterimol/B3: 6.23698
  Sterimol/B4: 6.65695  Sterimol/L: 17.2797 
 
 Surface and Volume Properties
  Accessible surface: 624.933  Positive charged surface: 329.576  Negative charged surface: 295.357  Volume: 364.75
  Hydrophobic surface: 521.612  Hydrophilic surface: 103.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01984408
IFLAB-ZINC01448601