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CHEMBLOCK-ZINC04653236

 MMsINC code: MMs00567582
Type: Neutral
Formula: C22H26ClNO5
SMILES:   Clc1c(cc(OCC(=O)NC(CC(OCC)=O)c2ccc(OC)cc2)cc1C)C
InChI:   InChI=1/C22H26ClNO5/c1-5-28-21(26)12-19(16-6-8-17(27-4)9-7-16)24-20(25)13-29-18-10-14(2)22(23)15(3)11-18/h6-11,19H,5,12-13H2,1-4H3,(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.905 g/mol  logS: -5.09864  SlogP: 4.25044  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0443415  Sterimol/B1: 2.28032  Sterimol/B2: 2.37084  Sterimol/B3: 5.32109
  Sterimol/B4: 11.5063  Sterimol/L: 19.1224 
 
 Surface and Volume Properties
  Accessible surface: 745.313  Positive charged surface: 484.282  Negative charged surface: 261.032  Volume: 398.125
  Hydrophobic surface: 641.556  Hydrophilic surface: 103.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.