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PUBCHEM-ZINC03758937

 MMsINC code: MMs03072725
Type: Neutral
Formula: C22H26ClNO4
SMILES:   Clc1cc(C(N2CCC(CC2)C(O)=O)c2ccccc2OCC)c(OC)cc1
InChI:   InChI=1/C22H26ClNO4/c1-3-28-20-7-5-4-6-17(20)21(18-14-16(23)8-9-19(18)27-2)24-12-10-15(11-13-24)22(25)26/h4-9,14-15,21H,3,10-13H2,1-2H3,(H,25,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4037 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: 0.388726  Sterimol/B1: 3.38586  Sterimol/B2: 4.62359  Sterimol/B3: 6.52617
  Sterimol/B4: 7.18829  Sterimol/L: 14.875 
 
 Surface and Volume Properties
  Accessible surface: 622.147  Positive charged surface: 402.315  Negative charged surface: 219.832  Volume: 382.875
  Hydrophobic surface: 509.519  Hydrophilic surface: 112.628
 
 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.