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PUBCHEM-ZINC05600742

 MMsINC code: MMs03320448
Type: Ionized
Formula: C6H13NO4
SMILES:   OC1C([O-])C([NH2+]CC1O)CO
InChI:   InChI=1/C6H12NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-9,11H,1-2H2/q-1/p+1/t3-,4+,5-,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 1.25671  SlogP: -3.5548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179169  Sterimol/B1: 2.5319  Sterimol/B2: 2.6242  Sterimol/B3: 3.32135
  Sterimol/B4: 6.10947  Sterimol/L: 10.2554 
 
 Surface and Volume Properties
  Accessible surface: 323.438  Positive charged surface: 241.543  Negative charged surface: 81.8955  Volume: 144.625
  Hydrophobic surface: 145.435  Hydrophilic surface: 178.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03320447
PUBCHEM-ZINC05600742