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PUBCHEM-ZINC02597254

 MMsINC code: MMs02905388
Type: Neutral
Formula: C23H20Cl2N2O4
SMILES:   Clc1ccccc1OCC(=O)N\N=C\c1cc(OC)c(OCc2ccc(Cl)cc2)cc1
InChI:   InChI=1/C23H20Cl2N2O4/c1-29-22-12-17(8-11-21(22)30-14-16-6-9-18(24)10-7-16)13-26-27-23(28)15-31-20-5-3-2-4-19(20)25/h2-13H,14-15H2,1H3,(H,27,28)/b26-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.329 g/mol  logS: -6.95221  SlogP: 5.3765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139058  Sterimol/B1: 2.17905  Sterimol/B2: 3.61848  Sterimol/B3: 3.62336
  Sterimol/B4: 9.88267  Sterimol/L: 25.9065 
 
 Surface and Volume Properties
  Accessible surface: 786.236  Positive charged surface: 424.509  Negative charged surface: 361.727  Volume: 414.875
  Hydrophobic surface: 682.872  Hydrophilic surface: 103.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.