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PUBCHEM-ZINC05411135

 MMsINC code: MMs03260381
Type: Ionized
Formula: C6H7NO7-2
SMILES:   OC(CCC(=O)[O-])(C(=O)NO)C(=O)[O-]
InChI:   InChI=1/C6H9NO7/c8-3(9)1-2-6(13,5(11)12)4(10)7-14/h13-14H,1-2H2,(H,7,10)(H,8,9)(H,11,12)/p-2/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=54.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.122 g/mol  logS: -0.06622  SlogP: -4.4971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115664  Sterimol/B1: 3.19597  Sterimol/B2: 3.24976  Sterimol/B3: 3.7764
  Sterimol/B4: 3.81398  Sterimol/L: 12.1318 
 
 Surface and Volume Properties
  Accessible surface: 349.449  Positive charged surface: 140.464  Negative charged surface: 208.985  Volume: 153.375
  Hydrophobic surface: 46.012  Hydrophilic surface: 303.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03260380
PUBCHEM-ZINC05411135