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PUBCHEM-ZINC03786131

 MMsINC code: MMs03076142
Type: Ionized
Formula: C8H16NO4+
SMILES:   OC1C([NH+]2C(C1O)C(O)CC2)CO
InChI:   InChI=1/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/p+1/t4-,5-,6+,7+,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.219 g/mol  logS: 0.84667  SlogP: -3.8992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343309  Sterimol/B1: 2.28313  Sterimol/B2: 3.04274  Sterimol/B3: 3.9872
  Sterimol/B4: 6.63867  Sterimol/L: 9.55449 
 
 Surface and Volume Properties
  Accessible surface: 356.976  Positive charged surface: 295.427  Negative charged surface: 61.5493  Volume: 172.75
  Hydrophobic surface: 187.034  Hydrophilic surface: 169.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03076141
PUBCHEM-ZINC03786131