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PUBCHEM-ZINC06467990

 MMsINC code: MMs03749647
Type: Neutral
Formula: C8H16N2O6
SMILES:   O(C(C(N)C(O)=O)C)C(O)CC(N)C(O)=O
InChI:   InChI=1/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4-,5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=48.7299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.224 g/mol  logS: 0.68525  SlogP: -2.0762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675265  Sterimol/B1: 2.18279  Sterimol/B2: 2.57038  Sterimol/B3: 3.3197
  Sterimol/B4: 6.70063  Sterimol/L: 12.9949 
 
 Surface and Volume Properties
  Accessible surface: 437.978  Positive charged surface: 290.026  Negative charged surface: 147.952  Volume: 206
  Hydrophobic surface: 117.697  Hydrophilic surface: 320.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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


MMs03749648
PUBCHEM-ZINC06467990