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CHEMBRIDGE-ZINC02117140

 MMsINC code: MMs00702663
Type: Neutral
Formula: C22H24N2O6
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NCCCC(O)=O
InChI:   InChI=1/C22H24N2O6/c1-29-17-9-5-15(6-10-17)14-19(22(28)23-13-3-4-20(25)26)24-21(27)16-7-11-18(30-2)12-8-16/h5-12,14H,3-4,13H2,1-2H3,(H,23,28)(H,24,27)(H,25,26)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -4.22314  SlogP: 2.4557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335664  Sterimol/B1: 2.03018  Sterimol/B2: 3.42902  Sterimol/B3: 3.56498
  Sterimol/B4: 12.061  Sterimol/L: 20.613 
 
 Surface and Volume Properties
  Accessible surface: 723.238  Positive charged surface: 480.205  Negative charged surface: 243.033  Volume: 387.75
  Hydrophobic surface: 538.693  Hydrophilic surface: 184.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00702664
CHEMBRIDGE-ZINC02117140