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CHEMDIV-ZINC04881007

 MMsINC code: MMs00960266
Type: Neutral
Formula: C20H19ClN2O4
SMILES:   Clc1cc(ccc1)-c1onc(c1)C(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H19ClN2O4/c1-25-17-7-6-13(10-19(17)26-2)8-9-22-20(24)16-12-18(27-23-16)14-4-3-5-15(21)11-14/h3-7,10-12H,8-9H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.835 g/mol  logS: -5.38988  SlogP: 3.98467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385512  Sterimol/B1: 2.15723  Sterimol/B2: 4.25162  Sterimol/B3: 4.46837
  Sterimol/B4: 7.29145  Sterimol/L: 22.0675 
 
 Surface and Volume Properties
  Accessible surface: 683.311  Positive charged surface: 408.303  Negative charged surface: 275.008  Volume: 354
  Hydrophobic surface: 580.442  Hydrophilic surface: 102.869
 
 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.