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PUBCHEM-ZINC03995851

 MMsINC code: MMs03086507
Type: Ionized
Formula: C8H9NO6-2
SMILES:   O=C([O-])C1CC([NH3+])(CC1C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C8H11NO6/c9-8(7(14)15)1-3(5(10)11)4(2-8)6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/p-2/t3-,4+,8+

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Potential Energy
Epot(MMFF94)=-2.40392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.161 g/mol  logS: -0.09172  SlogP: -5.757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.509731  Sterimol/B1: 2.51682  Sterimol/B2: 2.60785  Sterimol/B3: 4.11454
  Sterimol/B4: 4.9442  Sterimol/L: 9.73851 
 
 Surface and Volume Properties
  Accessible surface: 343.91  Positive charged surface: 159.705  Negative charged surface: 184.204  Volume: 164.5
  Hydrophobic surface: 102.528  Hydrophilic surface: 241.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03086506
PUBCHEM-ZINC03995851