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PUBCHEM-ZINC03833817

 MMsINC code: MMs03077496
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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Potential Energy
Epot(MMFF94)=28.7292 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: 0.223269  Sterimol/B1: 2.96934  Sterimol/B2: 3.19919  Sterimol/B3: 4.18656
  Sterimol/B4: 6.80177  Sterimol/L: 11.0058 
 
 Surface and Volume Properties
  Accessible surface: 390.181  Positive charged surface: 228.643  Negative charged surface: 161.538  Volume: 188.25
  Hydrophobic surface: 94.9715  Hydrophilic surface: 295.2095
 
 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:


MMs03077495
PUBCHEM-ZINC03833817