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PUBCHEM-ZINC03751363

 MMsINC code: MMs03070132
Type: Neutral
Formula: C22H26ClNO4
SMILES:   Clc1cc(C(N2CCCCC2C(O)=O)c2cc(OC)ccc2)c(OCC)cc1
InChI:   InChI=1/C22H26ClNO4/c1-3-28-20-11-10-16(23)14-18(20)21(15-7-6-8-17(13-15)27-2)24-12-5-4-9-19(24)22(25)26/h6-8,10-11,13-14,19,21H,3-5,9,12H2,1-2H3,(H,25,26)/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.906 g/mol  logS: -4.93648  SlogP: 4.8713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.376711  Sterimol/B1: 2.217  Sterimol/B2: 2.3308  Sterimol/B3: 8.97375
  Sterimol/B4: 10.5273  Sterimol/L: 12.8916 
 
 Surface and Volume Properties
  Accessible surface: 640.597  Positive charged surface: 424.701  Negative charged surface: 215.896  Volume: 379.875
  Hydrophobic surface: 553.347  Hydrophilic surface: 87.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03070133
PUBCHEM-ZINC03751363