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PUBCHEM-ZINC05411353

 MMsINC code: MMs03260426
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)=8.17141 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: 0.154284  Sterimol/B1: 2.44948  Sterimol/B2: 3.06562  Sterimol/B3: 3.61116
  Sterimol/B4: 4.13747  Sterimol/L: 11.3237 
 
 Surface and Volume Properties
  Accessible surface: 339.22  Positive charged surface: 186.241  Negative charged surface: 152.979  Volume: 151.25
  Hydrophobic surface: 75.4831  Hydrophilic surface: 263.7369
 
 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:


MMs03260425
PUBCHEM-ZINC05411353