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PUBCHEM-ZINC05819668

 MMsINC code: MMs03398772
Type: Ionized
Formula: C8H11NO5-2
SMILES:   O=C(NC(CC(=O)[O-])C(=O)[O-])CCC
InChI:   InChI=1/C8H13NO5/c1-2-3-6(10)9-5(8(13)14)4-7(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=30.4952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.178 g/mol  logS: -0.88196  SlogP: -2.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632292  Sterimol/B1: 3.07295  Sterimol/B2: 3.1842  Sterimol/B3: 3.88794
  Sterimol/B4: 4.95919  Sterimol/L: 12.2925 
 
 Surface and Volume Properties
  Accessible surface: 400.314  Positive charged surface: 214.153  Negative charged surface: 186.161  Volume: 175.5
  Hydrophobic surface: 178.369  Hydrophilic surface: 221.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03398771
PUBCHEM-ZINC05819668