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PUBCHEM-ZINC06092255

 MMsINC code: MMs03538355
Type: Neutral
Formula: C16H14N2O8
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c(O)ccc3N(O)CO)c(N(O)CO)cc1
InChI:   InChI=1/C16H14N2O8/c19-5-17(25)7-1-3-9(21)13-11(7)15(23)12-8(18(26)6-20)2-4-10(22)14(12)16(13)24/h1-4,19-22,25-26H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.294 g/mol  logS: -1.36672  SlogP: 0.164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111115  Sterimol/B1: 3.2726  Sterimol/B2: 4.03397  Sterimol/B3: 5.24515
  Sterimol/B4: 5.25658  Sterimol/L: 12.2496 
 
 Surface and Volume Properties
  Accessible surface: 537.346  Positive charged surface: 374.942  Negative charged surface: 162.404  Volume: 296.125
  Hydrophobic surface: 220.48  Hydrophilic surface: 316.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.