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PUBCHEM-ZINC05134866

 MMsINC code: MMs03209848
Type: Neutral
Formula: C6H11NO3
SMILES:   O=C1CC(NC1CO)CO
InChI:   InChI=1/C6H11NO3/c8-2-4-1-6(10)5(3-9)7-4/h4-5,7-9H,1-3H2/t4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.68549  SlogP: -1.7294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176628  Sterimol/B1: 2.39685  Sterimol/B2: 2.91655  Sterimol/B3: 3.40166
  Sterimol/B4: 4.785  Sterimol/L: 9.79992 
 
 Surface and Volume Properties
  Accessible surface: 326.175  Positive charged surface: 251.689  Negative charged surface: 74.4862  Volume: 135.125
  Hydrophobic surface: 169.243  Hydrophilic surface: 156.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.