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PUBCHEM-ZINC06092254

 MMsINC code: MMs03538354
Type: Neutral
Formula: C16H14N2O8
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c(N(O)CO)ccc3O)c(N(O)CO)cc1
InChI:   InChI=1/C16H14N2O8/c19-5-17(25)7-1-3-9(21)13-11(7)15(23)14-10(22)4-2-8(18(26)6-20)12(14)16(13)24/h1-4,19-22,25-26H,5-6H2

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Potential Energy
Epot(MMFF94)=220.984 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: 0.0830941  Sterimol/B1: 3.34996  Sterimol/B2: 3.71228  Sterimol/B3: 3.93407
  Sterimol/B4: 7.21216  Sterimol/L: 13.8272 
 
 Surface and Volume Properties
  Accessible surface: 545.844  Positive charged surface: 376.246  Negative charged surface: 169.599  Volume: 295.125
  Hydrophobic surface: 220.124  Hydrophilic surface: 325.72
 
 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.