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CHEMBLOCK-ZINC03623702

 MMsINC code: MMs00538571
Type: Neutral
Formula: C19H19Cl2NO4
SMILES:   Clc1ccc(Cl)cc1C(=O)NC(CC(O)=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C19H19Cl2NO4/c1-2-9-26-14-6-3-12(4-7-14)17(11-18(23)24)22-19(25)15-10-13(20)5-8-16(15)21/h3-8,10,17H,2,9,11H2,1H3,(H,22,25)(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.27 g/mol  logS: -5.22461  SlogP: 4.8235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540822  Sterimol/B1: 3.0696  Sterimol/B2: 4.18042  Sterimol/B3: 4.37547
  Sterimol/B4: 9.16243  Sterimol/L: 17.9238 
 
 Surface and Volume Properties
  Accessible surface: 656.397  Positive charged surface: 336.055  Negative charged surface: 320.343  Volume: 350.625
  Hydrophobic surface: 519.232  Hydrophilic surface: 137.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00538572
CHEMBLOCK-ZINC03623702