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CHEMBRIDGE-ZINC04844619

 MMsINC code: MMs00800998
Type: Neutral
Formula: C20H20N2O5
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C\c1ccccc1)\C(=O)NCCC(O)=O
InChI:   InChI=1/C20H20N2O5/c1-27-16-9-7-15(8-10-16)19(25)22-17(13-14-5-3-2-4-6-14)20(26)21-12-11-18(23)24/h2-10,13H,11-12H2,1H3,(H,21,26)(H,22,25)(H,23,24)/b17-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -3.97099  SlogP: 2.057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387582  Sterimol/B1: 2.44521  Sterimol/B2: 3.00328  Sterimol/B3: 4.45331
  Sterimol/B4: 9.01707  Sterimol/L: 19.7242 
 
 Surface and Volume Properties
  Accessible surface: 645.359  Positive charged surface: 394.637  Negative charged surface: 250.722  Volume: 345.125
  Hydrophobic surface: 470.408  Hydrophilic surface: 174.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00800999
CHEMBRIDGE-ZINC04844619