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PUBCHEM-ZINC06184892

 MMsINC code: MMs03585884
Type: Neutral
Formula: C5H12N2O3-2
SMILES:   OC(C([NH-])C([NH-])CO)CO
InChI:   InChI=1/C5H12N2O3/c6-3(1-8)5(7)4(10)2-9/h3-10H,1-2H2/q-2/t3-,4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.162 g/mol  logS: 1.58558  SlogP: -2.3651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132  Sterimol/B1: 2.54036  Sterimol/B2: 3.32813  Sterimol/B3: 3.74951
  Sterimol/B4: 3.8551  Sterimol/L: 11.5786 
 
 Surface and Volume Properties
  Accessible surface: 329.838  Positive charged surface: 231.034  Negative charged surface: 98.8046  Volume: 140
  Hydrophobic surface: 114.451  Hydrophilic surface: 215.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.