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PUBCHEM-ZINC05531977

 MMsINC code: MMs03300169
Type: Ionized
Formula: C7H9NO6-2
SMILES:   O=C([O-])C([NH+](CC(=O)[O-])CC(=O)[O-])C
InChI:   InChI=1/C7H11NO6/c1-4(7(13)14)8(2-5(9)10)3-6(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-2/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=76.5933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.15 g/mol  logS: -0.56012  SlogP: -6.4905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.416637  Sterimol/B1: 2.19725  Sterimol/B2: 4.14807  Sterimol/B3: 5.18505
  Sterimol/B4: 5.5632  Sterimol/L: 9.6219 
 
 Surface and Volume Properties
  Accessible surface: 362.637  Positive charged surface: 153.496  Negative charged surface: 209.141  Volume: 168.375
  Hydrophobic surface: 87.948  Hydrophilic surface: 274.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  Basic groups: 1
  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:


MMs03300168
PUBCHEM-ZINC05531977