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PUBCHEM-ZINC02567356

 MMsINC code: MMs02902200
Type: Neutral
Formula: C8H14N2O6
SMILES:   OC(=O)CN(CCNCC(O)=O)CC(O)=O
InChI:   InChI=1/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=65.7501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.208 g/mol  logS: 0.75711  SlogP: -1.8682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669693  Sterimol/B1: 2.8813  Sterimol/B2: 3.25397  Sterimol/B3: 4.90352
  Sterimol/B4: 5.31536  Sterimol/L: 13.2829 
 
 Surface and Volume Properties
  Accessible surface: 447.121  Positive charged surface: 299.407  Negative charged surface: 147.715  Volume: 200.875
  Hydrophobic surface: 143.912  Hydrophilic surface: 303.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02902201
PUBCHEM-ZINC02567356