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CHEMDIV-ZINC04880899

 MMsINC code: MMs00960239
Type: Neutral
Formula: C19H17ClN2O4
SMILES:   Clc1cccc(NC(=O)c2noc(c2)-c2cc(OC)c(OC)cc2)c1C
InChI:   InChI=1/C19H17ClN2O4/c1-11-13(20)5-4-6-14(11)21-19(23)15-10-17(26-22-15)12-7-8-16(24-2)18(9-12)25-3/h4-10H,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.808 g/mol  logS: -5.54484  SlogP: 4.57292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132794  Sterimol/B1: 2.36733  Sterimol/B2: 3.36006  Sterimol/B3: 3.55981
  Sterimol/B4: 6.44608  Sterimol/L: 20.0277 
 
 Surface and Volume Properties
  Accessible surface: 625.403  Positive charged surface: 374.313  Negative charged surface: 251.091  Volume: 332.875
  Hydrophobic surface: 542.797  Hydrophilic surface: 82.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.