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PUBCHEM-ZINC02977936

 MMsINC code: MMs02971653
Type: Neutral
Formula: C22H22N2O6
SMILES:   O(CCOc1ccc(cc1OC)C=C1C(=O)NC(=O)NC1=O)c1ccc(cc1C)C
InChI:   InChI=1/C22H22N2O6/c1-13-4-6-17(14(2)10-13)29-8-9-30-18-7-5-15(12-19(18)28-3)11-16-20(25)23-22(27)24-21(16)26/h4-7,10-12H,8-9H2,1-3H3,(H2,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -5.39097  SlogP: 2.51924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389023  Sterimol/B1: 3.39658  Sterimol/B2: 3.98326  Sterimol/B3: 4.73155
  Sterimol/B4: 6.06192  Sterimol/L: 21.142 
 
 Surface and Volume Properties
  Accessible surface: 707.055  Positive charged surface: 472.509  Negative charged surface: 234.546  Volume: 377.125
  Hydrophobic surface: 511.074  Hydrophilic surface: 195.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.