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PUBCHEM-ZINC01529886

 MMsINC code: MMs02813124
Type: Ionized
Formula: C5H7N2O5-
SMILES:   O=C(NCC([NH3+])C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/p-1/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=28.0638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.12 g/mol  logS: 0.05734  SlogP: -5.7871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880333  Sterimol/B1: 2.53324  Sterimol/B2: 2.55355  Sterimol/B3: 3.39927
  Sterimol/B4: 4.32122  Sterimol/L: 10.8502 
 
 Surface and Volume Properties
  Accessible surface: 325.233  Positive charged surface: 173.223  Negative charged surface: 152.009  Volume: 135.5
  Hydrophobic surface: 57.863  Hydrophilic surface: 267.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02813123
PUBCHEM-ZINC01529886