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CHEMBRIDGE-ZINC04813503

 MMsINC code: MMs00790198
Type: Neutral
Formula: C22H26N2O6
SMILES:   O1CCCC1CNC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChI:   InChI=1/C22H26N2O6/c1-27-18-11-15(12-19(28-2)20(18)29-3)22(26)24-16-8-6-14(7-9-16)21(25)23-13-17-5-4-10-30-17/h6-9,11-12,17H,4-5,10,13H2,1-3H3,(H,23,25)(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.458 g/mol  logS: -4.34716  SlogP: 2.8735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343454  Sterimol/B1: 2.36771  Sterimol/B2: 2.42444  Sterimol/B3: 5.56806
  Sterimol/B4: 9.07638  Sterimol/L: 22.0224 
 
 Surface and Volume Properties
  Accessible surface: 728.192  Positive charged surface: 557.056  Negative charged surface: 171.135  Volume: 391.75
  Hydrophobic surface: 619.494  Hydrophilic surface: 108.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.