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PUBCHEM-ZINC03756037

 MMsINC code: MMs03070970
Type: Neutral
Formula: C22H26ClNO5
SMILES:   Clc1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1cc(OC)c(OC)cc1OC
InChI:   InChI=1/C22H26ClNO5/c1-27-18-13-20(29-3)19(28-2)12-17(18)21(15-5-4-6-16(23)11-15)24-9-7-14(8-10-24)22(25)26/h4-6,11-14,21H,7-10H2,1-3H3,(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.905 g/mol  logS: -4.21436  SlogP: 4.3473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240841  Sterimol/B1: 2.3171  Sterimol/B2: 3.51346  Sterimol/B3: 6.94059
  Sterimol/B4: 9.8068  Sterimol/L: 15.2362 
 
 Surface and Volume Properties
  Accessible surface: 665.058  Positive charged surface: 470.867  Negative charged surface: 194.191  Volume: 390
  Hydrophobic surface: 556.586  Hydrophilic surface: 108.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.