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PUBCHEM-ZINC01530210

 MMsINC code: MMs02813247
Type: Ionized
Formula: C6H7NO5-2
SMILES:   O=C(C(N)C(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)/p-2/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=42.2939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.124 g/mol  logS: 0.11033  SlogP: -3.8372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0961348  Sterimol/B1: 2.61878  Sterimol/B2: 3.1498  Sterimol/B3: 3.45794
  Sterimol/B4: 3.46132  Sterimol/L: 11.7322 
 
 Surface and Volume Properties
  Accessible surface: 340.631  Positive charged surface: 159.502  Negative charged surface: 181.129  Volume: 141.375
  Hydrophobic surface: 78.9766  Hydrophilic surface: 261.6544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  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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MMs02813246
PUBCHEM-ZINC01530210