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CHEMBRIDGE-ZINC03880010

 MMsINC code: MMs00756277
Type: Neutral
Formula: C28H36N2O6
SMILES:   O(CC(O)CNc1ccc(OCC)cc1)c1ccc(OCC(O)CNc2ccc(OCC)cc2)cc1
InChI:   InChI=1/C28H36N2O6/c1-3-33-25-9-5-21(6-10-25)29-17-23(31)19-35-27-13-15-28(16-14-27)36-20-24(32)18-30-22-7-11-26(12-8-22)34-4-2/h5-16,23-24,29-32H,3-4,17-20H2,1-2H3/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.604 g/mol  logS: -5.01734  SlogP: 4.1876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00757478  Sterimol/B1: 2.47065  Sterimol/B2: 3.28171  Sterimol/B3: 3.90748
  Sterimol/B4: 12.5779  Sterimol/L: 26.0976 
 
 Surface and Volume Properties
  Accessible surface: 925.965  Positive charged surface: 629.057  Negative charged surface: 296.908  Volume: 495.875
  Hydrophobic surface: 733.775  Hydrophilic surface: 192.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.