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CHEMDIV-ZINC04881116

 MMsINC code: MMs00960293
Type: Neutral
Formula: C19H17ClN2O5
SMILES:   Clc1cc(NC(=O)c2noc(c2)-c2cc(OC)ccc2OC)c(OC)cc1
InChI:   InChI=1/C19H17ClN2O5/c1-24-12-5-7-16(25-2)13(9-12)18-10-15(22-27-18)19(23)21-14-8-11(20)4-6-17(14)26-3/h4-10H,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.807 g/mol  logS: -5.43475  SlogP: 4.2731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142876  Sterimol/B1: 2.85542  Sterimol/B2: 3.21015  Sterimol/B3: 3.81601
  Sterimol/B4: 8.23752  Sterimol/L: 18.4515 
 
 Surface and Volume Properties
  Accessible surface: 660.473  Positive charged surface: 423.292  Negative charged surface: 237.181  Volume: 342.125
  Hydrophobic surface: 565.379  Hydrophilic surface: 95.094
 
 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.