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PUBCHEM-ZINC06627741

 MMsINC code: MMs03829421
Type: Neutral
Formula: C22H26ClNO5
SMILES:   Clc1ccc(cc1)C(N1CCCCC1C(O)=O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H26ClNO5/c1-27-18-12-15(13-19(28-2)21(18)29-3)20(14-7-9-16(23)10-8-14)24-11-5-4-6-17(24)22(25)26/h7-10,12-13,17,20H,4-6,11H2,1-3H3,(H,25,26)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.905 g/mol  logS: -4.65965  SlogP: 4.4898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392876  Sterimol/B1: 2.09631  Sterimol/B2: 5.44678  Sterimol/B3: 7.60078
  Sterimol/B4: 8.91191  Sterimol/L: 14.0769 
 
 Surface and Volume Properties
  Accessible surface: 649.143  Positive charged surface: 461.999  Negative charged surface: 187.144  Volume: 388.25
  Hydrophobic surface: 573.573  Hydrophilic surface: 75.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.