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PUBCHEM-ZINC05368818

 MMsINC code: MMs03249547
Type: Ionized
Formula: C8H11NO6-2
SMILES:   O=C([O-])CCC[NH+](CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C8H13NO6/c10-6(11)2-1-3-9(4-7(12)13)5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)/p-2

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Potential Energy
Epot(MMFF94)=41.7442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.177 g/mol  logS: -0.3166  SlogP: -6.0988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112976  Sterimol/B1: 3.17517  Sterimol/B2: 3.24038  Sterimol/B3: 4.54898
  Sterimol/B4: 4.99156  Sterimol/L: 12.1269 
 
 Surface and Volume Properties
  Accessible surface: 408.438  Positive charged surface: 199.507  Negative charged surface: 208.93  Volume: 186.25
  Hydrophobic surface: 125.151  Hydrophilic surface: 283.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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:


MMs03249546
PUBCHEM-ZINC05368818