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PUBCHEM-ZINC04523462

 MMsINC code: MMs03128122
Type: Ionized
Formula: C7H11N2O5-
SMILES:   O=C(NC(C(=O)[O-])C)C([NH3+])CC(=O)[O-]
InChI:   InChI=1/C7H12N2O5/c1-3(7(13)14)9-6(12)4(8)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/p-1/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=-14.3519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.174 g/mol  logS: -0.15179  SlogP: -5.0085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782308  Sterimol/B1: 2.31221  Sterimol/B2: 2.87006  Sterimol/B3: 3.10417
  Sterimol/B4: 5.01026  Sterimol/L: 12.5145 
 
 Surface and Volume Properties
  Accessible surface: 385.034  Positive charged surface: 214.2  Negative charged surface: 170.834  Volume: 171.625
  Hydrophobic surface: 113.367  Hydrophilic surface: 271.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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:


MMs03128121
PUBCHEM-ZINC04523462