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PUBCHEM-ZINC05815565

 MMsINC code: MMs03395343
Type: Neutral
Formula: C22H20N2O6
SMILES:   O(C(C(O)=O)C)c1ccc(cc1)\C=C/1\C(=O)N(c2cccc(C)c2C)C(=O)NC\1=
O
InChI:   InChI=1/C22H20N2O6/c1-12-5-4-6-18(13(12)2)24-20(26)17(19(25)23-22(24)29)11-15-7-9-16(10-8-15)30-14(3)21(27)28/h4-11,14H,1-3H3,(H,27,28)(H,23,25,29)/b17-11-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.41 g/mol  logS: -5.53679  SlogP: 2.82174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115741  Sterimol/B1: 2.51139  Sterimol/B2: 2.69811  Sterimol/B3: 5.98728
  Sterimol/B4: 9.95382  Sterimol/L: 16.6612 
 
 Surface and Volume Properties
  Accessible surface: 657.254  Positive charged surface: 372.841  Negative charged surface: 284.412  Volume: 366.75
  Hydrophobic surface: 423.366  Hydrophilic surface: 233.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03395344
PUBCHEM-ZINC05815565