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CHEMDIV-ZINC06876195

 MMsINC code: MMs01051377
Type: Neutral
Formula: C19H15ClN2O5
SMILES:   Clc1cc(NC(=O)COCc2noc(c2)-c2cc3OCOc3cc2)ccc1
InChI:   InChI=1/C19H15ClN2O5/c20-13-2-1-3-14(7-13)21-19(23)10-24-9-15-8-17(27-22-15)12-4-5-16-18(6-12)26-11-25-16/h1-8H,9-11H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.791 g/mol  logS: -5.38135  SlogP: 4.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131313  Sterimol/B1: 2.097  Sterimol/B2: 2.48466  Sterimol/B3: 4.27141
  Sterimol/B4: 7.78062  Sterimol/L: 21.3891 
 
 Surface and Volume Properties
  Accessible surface: 648.688  Positive charged surface: 361.554  Negative charged surface: 287.134  Volume: 334.25
  Hydrophobic surface: 508.967  Hydrophilic surface: 139.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.