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PUBCHEM-ZINC04752553

 MMsINC code: MMs03166154
Type: Neutral
Formula: C22H27ClN2O3
SMILES:   Clc1ccc(OCC(=O)NC(C(CC)C)C(=O)NCCc2ccccc2)cc1
InChI:   InChI=1/C22H27ClN2O3/c1-3-16(2)21(22(27)24-14-13-17-7-5-4-6-8-17)25-20(26)15-28-19-11-9-18(23)10-12-19/h4-12,16,21H,3,13-15H2,1-2H3,(H,24,27)(H,25,26)/t16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.922 g/mol  logS: -5.59003  SlogP: 3.60857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561535  Sterimol/B1: 2.532  Sterimol/B2: 3.89904  Sterimol/B3: 5.43568
  Sterimol/B4: 6.66607  Sterimol/L: 22.4741 
 
 Surface and Volume Properties
  Accessible surface: 716.511  Positive charged surface: 404.037  Negative charged surface: 312.474  Volume: 391.875
  Hydrophobic surface: 610.647  Hydrophilic surface: 105.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.