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BACHEM-ZINC02563305

 MMsINC code: MMs00484277
Type: Ionized
Formula: C6H13N2O4+
SMILES:   O(C(C([NH3+])C(=O)[O-])C)C(=O)C[NH3+]
InChI:   InChI=1/C6H12N2O4/c1-3(5(8)6(10)11)12-4(9)2-7/h3,5H,2,7-8H2,1H3,(H,10,11)/p+1/t3-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=-4.01228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.18 g/mol  logS: 0.08385  SlogP: -4.4796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154193  Sterimol/B1: 2.50046  Sterimol/B2: 2.82396  Sterimol/B3: 3.24362
  Sterimol/B4: 6.38784  Sterimol/L: 9.42187 
 
 Surface and Volume Properties
  Accessible surface: 348.113  Positive charged surface: 258.842  Negative charged surface: 89.2713  Volume: 157.125
  Hydrophobic surface: 115.548  Hydrophilic surface: 232.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00484276
BACHEM-ZINC02563305