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PUBCHEM-ZINC00410293

 MMsINC code: MMs02678304
Type: Neutral
Formula: C6H14O3
SMILES:   OC(C(C(O)C)CO)C
InChI:   InChI=1/C6H14O3/c1-4(8)6(3-7)5(2)9/h4-9H,3H2,1-2H3/t4-,5+,6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.175 g/mol  logS: 0.28633  SlogP: -0.6435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372208  Sterimol/B1: 2.58091  Sterimol/B2: 3.63286  Sterimol/B3: 3.79259
  Sterimol/B4: 4.04777  Sterimol/L: 9.21222 
 
 Surface and Volume Properties
  Accessible surface: 316.2  Positive charged surface: 246.013  Negative charged surface: 70.1865  Volume: 134.25
  Hydrophobic surface: 156.429  Hydrophilic surface: 159.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.