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AURORAFEINCHEMIE-ZINC06732203

 MMsINC code: MMs00480240
Type: Ionized
Formula: C13H13N2O5-
SMILES:   O(C)c1c(OC)cc(cc1OC)C1=NN=C(C1)C(=O)[O-]
InChI:   InChI=1/C13H14N2O5/c1-18-10-4-7(5-11(19-2)12(10)20-3)8-6-9(13(16)17)15-14-8/h4-5H,6H2,1-3H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.256 g/mol  logS: -2.76079  SlogP: 0.0111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389514  Sterimol/B1: 2.07568  Sterimol/B2: 2.41475  Sterimol/B3: 3.1962
  Sterimol/B4: 9.44448  Sterimol/L: 14.9495 
 
 Surface and Volume Properties
  Accessible surface: 502.875  Positive charged surface: 351.021  Negative charged surface: 151.855  Volume: 248.5
  Hydrophobic surface: 330.542  Hydrophilic surface: 172.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00480239
AURORAFEINCHEMIE-ZINC06732203