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PUBCHEM-ZINC05411371

 MMsINC code: MMs03260435
Type: Neutral
Formula: C6H12N2O6
SMILES:   O(CC(O)C(O)C(N)C(O)=O)C(=O)N
InChI:   InChI=1/C6H12N2O6/c7-3(5(11)12)4(10)2(9)1-14-6(8)13/h2-4,9-10H,1,7H2,(H2,8,13)(H,11,12)/t2-,3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=34.1585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.17 g/mol  logS: 0.77196  SlogP: -2.7846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091664  Sterimol/B1: 2.5745  Sterimol/B2: 3.28283  Sterimol/B3: 3.7684
  Sterimol/B4: 5.08294  Sterimol/L: 12.5928 
 
 Surface and Volume Properties
  Accessible surface: 389.095  Positive charged surface: 259.575  Negative charged surface: 129.52  Volume: 169.625
  Hydrophobic surface: 58.3256  Hydrophilic surface: 330.7694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.