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ENAMINE-ZINC03303654

 MMsINC code: MMs01359905
Type: Neutral
Formula: C19H19ClN2O5
SMILES:   Clc1ccc(OCC(OC(C(=O)Nc2ccc(NC(=O)C)cc2)C)=O)cc1
InChI:   InChI=1/C19H19ClN2O5/c1-12(27-18(24)11-26-17-9-3-14(20)4-10-17)19(25)22-16-7-5-15(6-8-16)21-13(2)23/h3-10,12H,11H2,1-2H3,(H,21,23)(H,22,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.823 g/mol  logS: -5.11081  SlogP: 3.2476  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0338943  Sterimol/B1: 2.16736  Sterimol/B2: 2.58139  Sterimol/B3: 4.51547
  Sterimol/B4: 7.83687  Sterimol/L: 23.0149 
 
 Surface and Volume Properties
  Accessible surface: 685.046  Positive charged surface: 370.221  Negative charged surface: 314.825  Volume: 353.5
  Hydrophobic surface: 530.065  Hydrophilic surface: 154.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.