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PUBCHEM-ZINC03748321

 MMsINC code: MMs03068804
Type: Ionized
Formula: C14H15N2O4-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.284 g/mol  logS: -3.35405  SlogP: 1.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037822  Sterimol/B1: 2.96912  Sterimol/B2: 3.04917  Sterimol/B3: 4.88949
  Sterimol/B4: 6.13167  Sterimol/L: 16.1978 
 
 Surface and Volume Properties
  Accessible surface: 518.93  Positive charged surface: 319.445  Negative charged surface: 199.485  Volume: 257.375
  Hydrophobic surface: 321.101  Hydrophilic surface: 197.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03068803
PUBCHEM-ZINC03748321