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PUBCHEM-ZINC06753364

 MMsINC code: MMs03850419
Type: Ionized
Formula: C8H11N2O7-
SMILES:   O1C2(NC(=O)NC2=O)C([O-])C(O)C(O)C1CO
InChI:   InChI=1/C8H11N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-13H,1H2,(H2,9,10,15,16)/q-1/t2-,3+,4+,5+,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.183 g/mol  logS: 0.25072  SlogP: -3.5659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273253  Sterimol/B1: 3.06083  Sterimol/B2: 3.63666  Sterimol/B3: 4.05527
  Sterimol/B4: 6.61324  Sterimol/L: 10.0965 
 
 Surface and Volume Properties
  Accessible surface: 385.647  Positive charged surface: 218.684  Negative charged surface: 166.963  Volume: 188
  Hydrophobic surface: 105.306  Hydrophilic surface: 280.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03850418
PUBCHEM-ZINC06753364