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PUBCHEM-ZINC05613610

 MMsINC code: MMs03324593
Type: Ionized
Formula: C8H14NO4-
SMILES:   O=C([O-])C([NH2+]C(C(=O)[O-])(C)C)(C)C
InChI:   InChI=1/C8H15NO4/c1-7(2,5(10)11)9-8(3,4)6(12)13/h9H,1-4H3,(H,10,11)(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=56.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.203 g/mol  logS: -1.15451  SlogP: -3.3932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387983  Sterimol/B1: 2.34745  Sterimol/B2: 3.94321  Sterimol/B3: 4.44722
  Sterimol/B4: 4.48855  Sterimol/L: 9.81641 
 
 Surface and Volume Properties
  Accessible surface: 357.42  Positive charged surface: 189.742  Negative charged surface: 167.679  Volume: 179.5
  Hydrophobic surface: 159.99  Hydrophilic surface: 197.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03324592
PUBCHEM-ZINC05613610