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ENAMINE-ZINC06787991

 MMsINC code: MMs01697878
Type: Neutral
Formula: C13H12N2O4
SMILES:   Oc1ccccc1C(=O)c1cn(nc1)C(OCC)=O
InChI:   InChI=1/C13H12N2O4/c1-2-19-13(18)15-8-9(7-14-15)12(17)10-5-3-4-6-11(10)16/h3-8,16H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -2.21713  SlogP: 1.8243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655741  Sterimol/B1: 2.25473  Sterimol/B2: 3.48098  Sterimol/B3: 4.37477
  Sterimol/B4: 5.54018  Sterimol/L: 16.3402 
 
 Surface and Volume Properties
  Accessible surface: 495.95  Positive charged surface: 295.529  Negative charged surface: 200.421  Volume: 238
  Hydrophobic surface: 315.992  Hydrophilic surface: 179.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.