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CHEMBLOCK-ZINC03001587

 MMsINC code: MMs00534898
Type: Tautomer
Formula: C20H20N2O4
SMILES:   OC(=O)C(NC(=O)/C(/NC(=O)C)=C\c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C20H20N2O4/c1-14(23)21-17(12-15-8-4-2-5-9-15)19(24)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-12,18H,13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/b17-12-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.39 g/mol  logS: -4.10752  SlogP: 1.97567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202731  Sterimol/B1: 2.14339  Sterimol/B2: 5.28523  Sterimol/B3: 6.50378
  Sterimol/B4: 7.59695  Sterimol/L: 15.0178 
 
 Surface and Volume Properties
  Accessible surface: 598.926  Positive charged surface: 324.524  Negative charged surface: 274.402  Volume: 338
  Hydrophobic surface: 459.889  Hydrophilic surface: 139.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00534897
CHEMBLOCK-ZINC03001587