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PUBCHEM-ZINC03748321

 MMsINC code: MMs03068803
Type: Neutral
Formula: C14H16N2O4
SMILES:   O(CC)c1cc(OCC)ccc1-c1n[nH]c(c1)C(O)=O
InChI:   InChI=1/C14H16N2O4/c1-3-19-9-5-6-10(13(7-9)20-4-2)11-8-12(14(17)18)16-15-11/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -3.0936  SlogP: 2.5723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134462  Sterimol/B1: 2.3748  Sterimol/B2: 2.37614  Sterimol/B3: 4.006
  Sterimol/B4: 7.89814  Sterimol/L: 16.4277 
 
 Surface and Volume Properties
  Accessible surface: 529.041  Positive charged surface: 351.736  Negative charged surface: 177.305  Volume: 260.25
  Hydrophobic surface: 316.8  Hydrophilic surface: 212.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03068804
PUBCHEM-ZINC03748321