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CHEMBLOCK-ZINC04594615

 MMsINC code: MMs00560688
Type: Neutral
Formula: C19H19Cl2NO5
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(CC(O)=O)c1cc(OC)c(OCC)cc1
InChI:   InChI=1/C19H19Cl2NO5/c1-3-27-16-7-4-11(8-17(16)26-2)15(10-18(23)24)22-19(25)13-6-5-12(20)9-14(13)21/h4-9,15H,3,10H2,1-2H3,(H,22,25)(H,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.269 g/mol  logS: -5.07322  SlogP: 4.442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984793  Sterimol/B1: 2.45572  Sterimol/B2: 4.32187  Sterimol/B3: 4.50704
  Sterimol/B4: 8.81695  Sterimol/L: 17.5819 
 
 Surface and Volume Properties
  Accessible surface: 663.819  Positive charged surface: 369.68  Negative charged surface: 294.139  Volume: 358.25
  Hydrophobic surface: 523.249  Hydrophilic surface: 140.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00560689
CHEMBLOCK-ZINC04594615