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CHEMBRIDGE-ZINC04872475

 MMsINC code: MMs00808044
Type: Neutral
Formula: C19H17ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)C1NN=C(C(OCC)=O)C1c1ccccc1
InChI:   InChI=1/C19H17ClN2O3/c1-2-25-19(24)17-15(12-6-4-3-5-7-12)16(21-22-17)18(23)13-8-10-14(20)11-9-13/h3-11,15-16,21H,2H2,1H3/t15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.809 g/mol  logS: -5.13564  SlogP: 3.1974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124067  Sterimol/B1: 3.90847  Sterimol/B2: 4.28208  Sterimol/B3: 4.71879
  Sterimol/B4: 5.41808  Sterimol/L: 17.597 
 
 Surface and Volume Properties
  Accessible surface: 573.046  Positive charged surface: 332.878  Negative charged surface: 240.167  Volume: 322.625
  Hydrophobic surface: 439.354  Hydrophilic surface: 133.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.