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PUBCHEM-ZINC04550365

 MMsINC code: MMs03132520
Type: Neutral
Formula: C20H23ClN2O4
SMILES:   Clc1ccc(OCCCOc2c(cccc2OC)\C=N\NC(=O)C)cc1C
InChI:   InChI=1/C20H23ClN2O4/c1-14-12-17(8-9-18(14)21)26-10-5-11-27-20-16(13-22-23-15(2)24)6-4-7-19(20)25-3/h4,6-9,12-13H,5,10-11H2,1-3H3,(H,23,24)/b22-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.867 g/mol  logS: -4.81962  SlogP: 3.97492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651959  Sterimol/B1: 2.53238  Sterimol/B2: 5.29846  Sterimol/B3: 5.30209
  Sterimol/B4: 8.02005  Sterimol/L: 18.1366 
 
 Surface and Volume Properties
  Accessible surface: 690.482  Positive charged surface: 443.151  Negative charged surface: 247.331  Volume: 373
  Hydrophobic surface: 609.703  Hydrophilic surface: 80.779
 
 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.