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ASINEX-ZINC00854694

 MMsINC code: MMs00194516
Type: Neutral
Formula: C19H17ClN2O4
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C19H17ClN2O4/c1-11-17(18(22-26-11)13-6-4-5-7-14(13)20)19(23)21-15-9-8-12(24-2)10-16(15)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)=114.216 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: 0.17783  Sterimol/B1: 2.33838  Sterimol/B2: 3.80979  Sterimol/B3: 5.27293
  Sterimol/B4: 9.91414  Sterimol/L: 15.4242 
 
 Surface and Volume Properties
  Accessible surface: 619.121  Positive charged surface: 364.609  Negative charged surface: 254.512  Volume: 335.875
  Hydrophobic surface: 560.317  Hydrophilic surface: 58.804
 
 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.