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ACROSORGANICS-ZINC01587260

 MMsINC code: MMs00009593
Type: Ionized
Formula: C6H12NO5-
SMILES:   OCC([NH2+]CC(=O)[O-])(C[O-])CO
InChI:   InChI=1/C6H12NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-9H,1-4H2,(H,11,12)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.164 g/mol  logS: 0.94672  SlogP: -4.5464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325168  Sterimol/B1: 3.27855  Sterimol/B2: 3.88125  Sterimol/B3: 4.36828
  Sterimol/B4: 4.46262  Sterimol/L: 10.868 
 
 Surface and Volume Properties
  Accessible surface: 346.499  Positive charged surface: 206.605  Negative charged surface: 139.895  Volume: 155.25
  Hydrophobic surface: 118.192  Hydrophilic surface: 228.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs00009592
ACROSORGANICS-ZINC01587260