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PUBCHEM-ZINC02979485

 MMsINC code: MMs02972512
Type: Neutral
Formula: C20H20N2O5
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C\c1ccccc1)\C(=O)NC(C(O)=O)C
InChI:   InChI=1/C20H20N2O5/c1-13(20(25)26)21-19(24)17(12-14-6-4-3-5-7-14)22-18(23)15-8-10-16(27-2)11-9-15/h3-13H,1-2H3,(H,21,24)(H,22,23)(H,25,26)/b17-12-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -4.41628  SlogP: 2.0554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581822  Sterimol/B1: 2.42308  Sterimol/B2: 2.449  Sterimol/B3: 4.45259
  Sterimol/B4: 9.7845  Sterimol/L: 18.3449 
 
 Surface and Volume Properties
  Accessible surface: 633.07  Positive charged surface: 378.197  Negative charged surface: 254.873  Volume: 345.125
  Hydrophobic surface: 453.479  Hydrophilic surface: 179.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02972513
PUBCHEM-ZINC02979485