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CHEMBRIDGE-ZINC02819330

 MMsINC code: MMs00718532
Type: Neutral
Formula: C16H17ClN2O2
SMILES:   Clc1cc(NC(=O)Nc2ccc(OCCC)cc2)ccc1
InChI:   InChI=1/C16H17ClN2O2/c1-2-10-21-15-8-6-13(7-9-15)18-16(20)19-14-5-3-4-12(17)11-14/h3-9,11H,2,10H2,1H3,(H2,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.777 g/mol  logS: -4.5657  SlogP: 4.7728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022148  Sterimol/B1: 2.90541  Sterimol/B2: 3.65391  Sterimol/B3: 4.07389
  Sterimol/B4: 5.14857  Sterimol/L: 19.158 
 
 Surface and Volume Properties
  Accessible surface: 573.9  Positive charged surface: 329.733  Negative charged surface: 244.166  Volume: 287.125
  Hydrophobic surface: 483.326  Hydrophilic surface: 90.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.