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CHEMDIV-ZINC04102016

 MMsINC code: MMs00926472
Type: Neutral
Formula: C21H22N2O6
SMILES:   O1CCCOC12c1c(N(CC(=O)Nc3cc(OC)ccc3OC)C2=O)cccc1
InChI:   InChI=1/C21H22N2O6/c1-26-14-8-9-18(27-2)16(12-14)22-19(24)13-23-17-7-4-3-6-15(17)21(20(23)25)28-10-5-11-29-21/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -4.39242  SlogP: 2.5903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12247  Sterimol/B1: 2.43006  Sterimol/B2: 3.04334  Sterimol/B3: 5.66331
  Sterimol/B4: 9.24277  Sterimol/L: 15.5181 
 
 Surface and Volume Properties
  Accessible surface: 659.971  Positive charged surface: 487.832  Negative charged surface: 172.139  Volume: 362.5
  Hydrophobic surface: 572.327  Hydrophilic surface: 87.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.