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PUBCHEM-ZINC02564883

 MMsINC code: MMs02901764
Type: Neutral
Formula: C20H16Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1C(=O)c1c(nn(C)c1OCC(=O)c1ccccc1)C
InChI:   InChI=1/C20H16Cl2N2O3/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.265 g/mol  logS: -6.0306  SlogP: 4.88722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11703  Sterimol/B1: 2.65686  Sterimol/B2: 3.57529  Sterimol/B3: 5.5317
  Sterimol/B4: 8.4116  Sterimol/L: 16.6281 
 
 Surface and Volume Properties
  Accessible surface: 652.745  Positive charged surface: 308.407  Negative charged surface: 344.339  Volume: 356.875
  Hydrophobic surface: 581.676  Hydrophilic surface: 71.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.