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PUBCHEM-ZINC05178741

 MMsINC code: MMs03220990
Type: Neutral
Formula: C9H16N2O7
SMILES:   OC(=O)CN(CCN(CC(O)=O)CO)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)

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Potential Energy
Epot(MMFF94)=72.9159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.234 g/mol  logS: 1.1232  SlogP: -2.206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236084  Sterimol/B1: 3.79102  Sterimol/B2: 4.93631  Sterimol/B3: 5.12746
  Sterimol/B4: 5.24374  Sterimol/L: 11.5562 
 
 Surface and Volume Properties
  Accessible surface: 471.216  Positive charged surface: 310.92  Negative charged surface: 160.296  Volume: 223.625
  Hydrophobic surface: 137.927  Hydrophilic surface: 333.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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


MMs03220991
PUBCHEM-ZINC05178741