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PUBCHEM-ZINC03760516

 MMsINC code: MMs03073213
Type: Neutral
Formula: C22H26ClNO4
SMILES:   Clc1cc(C(N2CCC(CC2)C(O)=O)c2cc(OCC)ccc2)c(OC)cc1
InChI:   InChI=1/C22H26ClNO4/c1-3-28-18-6-4-5-16(13-18)21(19-14-17(23)7-8-20(19)27-2)24-11-9-15(10-12-24)22(25)26/h4-8,13-15,21H,3,9-12H2,1-2H3,(H,25,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.906 g/mol  logS: -4.49119  SlogP: 4.7288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152386  Sterimol/B1: 3.3391  Sterimol/B2: 3.47256  Sterimol/B3: 5.93162
  Sterimol/B4: 9.10624  Sterimol/L: 16.5278 
 
 Surface and Volume Properties
  Accessible surface: 668.318  Positive charged surface: 441.638  Negative charged surface: 226.68  Volume: 381.5
  Hydrophobic surface: 547.161  Hydrophilic surface: 121.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.