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PUBCHEM-ZINC05889240

 MMsINC code: MMs03430825
Type: Ionized
Formula: C5H8NO7-
SMILES:   OC(C(O)C(=O)NO)C(O)C(=O)[O-]
InChI:   InChI=1/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-1/t1-,2-,3+/m0/s1

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Potential Energy
Epot(MMFF94)=49.6832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.119 g/mol  logS: 0.67884  SlogP: -4.6756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16608  Sterimol/B1: 3.01972  Sterimol/B2: 3.35687  Sterimol/B3: 3.81309
  Sterimol/B4: 3.98901  Sterimol/L: 10.4524 
 
 Surface and Volume Properties
  Accessible surface: 337.888  Positive charged surface: 153.976  Negative charged surface: 183.912  Volume: 143.625
  Hydrophobic surface: 41.8919  Hydrophilic surface: 295.9961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03430824
PUBCHEM-ZINC05889240