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PUBCHEM-ZINC02954434

 MMsINC code: MMs02966166
Type: Neutral
Formula: C25H20ClN3O5
SMILES:   Clc1ccc(\N=C/2\Oc3c(C=C\2C(=O)Nc2ccc(cc2)C(OC)=O)c(cnc3C)CO)
cc1
InChI:   InChI=1/C25H20ClN3O5/c1-14-22-20(16(13-30)12-27-14)11-21(24(34-22)29-19-9-5-17(26)6-10-19)23(31)28-18-7-3-15(4-8-18)25(32)33-2/h3-12,30H,13H2,1-2H3,(H,28,31)/b29-24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.904 g/mol  logS: -6.63794  SlogP: 4.73342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361449  Sterimol/B1: 2.54964  Sterimol/B2: 4.62446  Sterimol/B3: 7.60831
  Sterimol/B4: 8.41931  Sterimol/L: 19.2041 
 
 Surface and Volume Properties
  Accessible surface: 756.729  Positive charged surface: 461.933  Negative charged surface: 294.796  Volume: 424.875
  Hydrophobic surface: 611.799  Hydrophilic surface: 144.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.