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PUBCHEM-ZINC05411368

 MMsINC code: MMs03260434
Type: Ionized
Formula: C6H10NO6-
SMILES:   OC(C(O)C(=O)[O-])CC([NH3+])C(=O)[O-]
InChI:   InChI=1/C6H11NO6/c7-2(5(10)11)1-3(8)4(9)6(12)13/h2-4,8-9H,1,7H2,(H,10,11)(H,12,13)/p-1/t2-,3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=24.2238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.147 g/mol  logS: 0.43322  SlogP: -5.7914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131272  Sterimol/B1: 2.59735  Sterimol/B2: 3.34686  Sterimol/B3: 3.70685
  Sterimol/B4: 4.20298  Sterimol/L: 11.7946 
 
 Surface and Volume Properties
  Accessible surface: 350.778  Positive charged surface: 191.475  Negative charged surface: 159.304  Volume: 154
  Hydrophobic surface: 65.7243  Hydrophilic surface: 285.0537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  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:


MMs03260433
PUBCHEM-ZINC05411368