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CHEMBRIDGE-ZINC04725394

 MMsINC code: MMs00780575
Type: Neutral
Formula: C18H19ClN2O5
SMILES:   Clc1ccc(OCC(O\N=C(/N)\c2cc(OC)c(OC)cc2)=O)cc1C
InChI:   InChI=1/C18H19ClN2O5/c1-11-8-13(5-6-14(11)19)25-10-17(22)26-21-18(20)12-4-7-15(23-2)16(9-12)24-3/h4-9H,10H2,1-3H3,(H2,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.812 g/mol  logS: -5.00057  SlogP: 2.90812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00444812  Sterimol/B1: 2.37556  Sterimol/B2: 2.51188  Sterimol/B3: 3.29843
  Sterimol/B4: 6.23744  Sterimol/L: 20.8146 
 
 Surface and Volume Properties
  Accessible surface: 661.383  Positive charged surface: 423.571  Negative charged surface: 237.813  Volume: 339
  Hydrophobic surface: 528.074  Hydrophilic surface: 133.309
 
 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.