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PUBCHEM-ZINC02521658

 MMsINC code: MMs02892854
Type: Neutral
Formula: C25H23ClN2O5
SMILES:   Clc1ccccc1OCC(=O)N\N=C\c1ccc(OC(=O)c2ccc(OCCC)cc2)cc1
InChI:   InChI=1/C25H23ClN2O5/c1-2-15-31-20-13-9-19(10-14-20)25(30)33-21-11-7-18(8-12-21)16-27-28-24(29)17-32-23-6-4-3-5-22(23)26/h3-14,16H,2,15,17H2,1H3,(H,28,29)/b27-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.921 g/mol  logS: -7.04268  SlogP: 4.8771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134931  Sterimol/B1: 2.39859  Sterimol/B2: 4.00956  Sterimol/B3: 5.22945
  Sterimol/B4: 6.69216  Sterimol/L: 28.8625 
 
 Surface and Volume Properties
  Accessible surface: 826.229  Positive charged surface: 468.849  Negative charged surface: 357.379  Volume: 436.25
  Hydrophobic surface: 677.053  Hydrophilic surface: 149.176
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.