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PUBCHEM-ZINC05771370

 MMsINC code: MMs03381803
Type: Neutral
Formula: C16H10N2O6
SMILES:   OC=1NC(=O)NC(=O)C=1\C=C\1/c2c(C=C(C(O)=O)C/1=O)cccc2
InChI:   InChI=1/C16H10N2O6/c19-12-9(6-11-13(20)17-16(24)18-14(11)21)8-4-2-1-3-7(8)5-10(12)15(22)23/h1-6H,(H,22,23)(H3,17,18,20,21,24)/b9-6+

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Potential Energy
Epot(MMFF94)=57.4278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.264 g/mol  logS: -3.63424  SlogP: 0.7297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119154  Sterimol/B1: 2.55562  Sterimol/B2: 3.00799  Sterimol/B3: 4.61721
  Sterimol/B4: 7.6247  Sterimol/L: 14.0489 
 
 Surface and Volume Properties
  Accessible surface: 494.048  Positive charged surface: 265.087  Negative charged surface: 228.961  Volume: 264.75
  Hydrophobic surface: 190.486  Hydrophilic surface: 303.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03381804
PUBCHEM-ZINC05771370