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PUBCHEM-ZINC01008885

 MMsINC code: MMs02755842
Type: Neutral
Formula: C20H20Cl2N2O3
SMILES:   Clc1ccc(Cl)cc1C1=NN(C(=O)CC)C(C1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H20Cl2N2O3/c1-4-20(25)24-17(12-5-8-18(26-2)19(9-12)27-3)11-16(23-24)14-10-13(21)6-7-15(14)22/h5-10,17H,4,11H2,1-3H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.297 g/mol  logS: -5.54019  SlogP: 5.1938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217691  Sterimol/B1: 2.33992  Sterimol/B2: 4.15618  Sterimol/B3: 5.33303
  Sterimol/B4: 11.3808  Sterimol/L: 15.4093 
 
 Surface and Volume Properties
  Accessible surface: 647.014  Positive charged surface: 404.135  Negative charged surface: 242.878  Volume: 366.375
  Hydrophobic surface: 576.165  Hydrophilic surface: 70.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.