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PUBCHEM-ZINC02387144

MMsINC code: MMs02886624

Type: Neutral
Formula: C16H14N2O6
SMILES:   Oc1cc(N(C)C)ccc1C(=O)c1cc([N+](=O)[O-])ccc1C(O)=O
InChI:   InChI=1/C16H14N2O6/c1-17(2)9-3-6-12(14(19)8-9)15(20)13-7-10(18(23)24)4-5-11(13)16(21)22/h3-8,19H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.296 g/mol  logS: -3.78278  SlogP: 2.2956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177318  Sterimol/B1: 2.34608  Sterimol/B2: 3.84853  Sterimol/B3: 5.46107
  Sterimol/B4: 6.25653  Sterimol/L: 15.3252 
 
 Surface and Volume Properties
  Accessible surface: 532.05  Positive charged surface: 314.516  Negative charged surface: 217.534  Volume: 286.875
  Hydrophobic surface: 309.354  Hydrophilic surface: 222.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02886625
PUBCHEM-ZINC02387144