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PUBCHEM-ZINC05131889

 MMsINC code: MMs03206805
Type: Neutral
Formula: C7H10N2O6
SMILES:   O1C2(NC(=O)NC2=O)C(O)C(O)C1CO
InChI:   InChI=1/C7H10N2O6/c10-1-2-3(11)4(12)7(15-2)5(13)8-6(14)9-7/h2-4,10-12H,1H2,(H2,8,9,13,14)/t2-,3-,4-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=56.1418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.165 g/mol  logS: 0.1197  SlogP: -3.365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188174  Sterimol/B1: 3.0046  Sterimol/B2: 3.08415  Sterimol/B3: 3.43653
  Sterimol/B4: 5.96083  Sterimol/L: 9.63258 
 
 Surface and Volume Properties
  Accessible surface: 368.943  Positive charged surface: 239.54  Negative charged surface: 129.403  Volume: 167
  Hydrophobic surface: 76.2664  Hydrophilic surface: 292.6766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03206806
PUBCHEM-ZINC05131889