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PUBCHEM-ZINC05499592

 MMsINC code: MMs03287853
Type: Neutral
Formula: C20H24N2O6
SMILES:   O(CC)C(=O)/C(=C\Nc1ccccc1N\C=C(\C(=O)C)/C(OCC)=O)/C(=O)C
InChI:   InChI=1/C20H24N2O6/c1-5-27-19(25)15(13(3)23)11-21-17-9-7-8-10-18(17)22-12-16(14(4)24)20(26)28-6-2/h7-12,21-22H,5-6H2,1-4H3/b15-11-,16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.42 g/mol  logS: -3.6903  SlogP: 2.5824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0636665  Sterimol/B1: 4.02768  Sterimol/B2: 4.10171  Sterimol/B3: 4.37246
  Sterimol/B4: 8.84241  Sterimol/L: 18.1008 
 
 Surface and Volume Properties
  Accessible surface: 671.391  Positive charged surface: 397.517  Negative charged surface: 273.875  Volume: 371.625
  Hydrophobic surface: 507.383  Hydrophilic surface: 164.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.