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CHEMBRIDGE-ZINC04723662

 MMsINC code: MMs00779847
Type: Ionized
Formula: C20H16ClN2O5-
SMILES:   Clc1ccc(NC(=O)\C(=C/c2cc(OCC)c(OCC(=O)[O-])cc2)\C#N)cc1
InChI:   InChI=1/C20H17ClN2O5/c1-2-27-18-10-13(3-8-17(18)28-12-19(24)25)9-14(11-22)20(26)23-16-6-4-15(21)5-7-16/h3-10H,2,12H2,1H3,(H,23,26)(H,24,25)/p-1/b14-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.81 g/mol  logS: -5.6662  SlogP: 2.41308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204187  Sterimol/B1: 2.5547  Sterimol/B2: 4.02551  Sterimol/B3: 6.63164
  Sterimol/B4: 9.66983  Sterimol/L: 14.9734 
 
 Surface and Volume Properties
  Accessible surface: 638.451  Positive charged surface: 305.662  Negative charged surface: 332.79  Volume: 359.125
  Hydrophobic surface: 412.941  Hydrophilic surface: 225.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00779846
CHEMBRIDGE-ZINC04723662