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PUBCHEM-ZINC05178968

 MMsINC code: MMs03221153
Type: Neutral
Formula: C6H16N2O4
SMILES:   OC(C(O)C(O)CN)C(O)CN
InChI:   InChI=1/C6H16N2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2,7-8H2/t3-,4-,5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=70.1424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.204 g/mol  logS: 1.8369  SlogP: -3.6526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909437  Sterimol/B1: 2.49366  Sterimol/B2: 3.25337  Sterimol/B3: 3.66252
  Sterimol/B4: 3.84067  Sterimol/L: 12.9286 
 
 Surface and Volume Properties
  Accessible surface: 378.106  Positive charged surface: 295.561  Negative charged surface: 82.5445  Volume: 167.375
  Hydrophobic surface: 116.299  Hydrophilic surface: 261.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03221154
PUBCHEM-ZINC05178968