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PUBCHEM-ZINC05178741

 MMsINC code: MMs03220991
Type: Ionized
Formula: C9H14N2O7-2
SMILES:   OCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C9H16N2O7/c12-6-11(5-9(17)18)2-1-10(3-7(13)14)4-8(15)16/h12H,1-6H2,(H,13,14)(H,15,16)(H,17,18)/p-2

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Potential Energy
Epot(MMFF94)=54.5964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.218 g/mol  logS: 0.36624  SlogP: -7.6272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162921  Sterimol/B1: 3.33078  Sterimol/B2: 4.4473  Sterimol/B3: 4.48453
  Sterimol/B4: 5.49533  Sterimol/L: 12.4728 
 
 Surface and Volume Properties
  Accessible surface: 453.291  Positive charged surface: 237.476  Negative charged surface: 215.815  Volume: 222.75
  Hydrophobic surface: 146.365  Hydrophilic surface: 306.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 6  Basic groups: 1
  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: 0
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Parent related molecule:


MMs03220990
PUBCHEM-ZINC05178741