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ACROSORGANICS-ZINC00388715

 MMsINC code: MMs00007117
Type: Neutral
Formula: C6H14O2
SMILES:   OC(CCC(O)C)C
InChI:   InChI=1/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.92965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.24342  SlogP: 0.5282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083615  Sterimol/B1: 2.78767  Sterimol/B2: 2.80144  Sterimol/B3: 2.82482
  Sterimol/B4: 3.93201  Sterimol/L: 10.9779 
 
 Surface and Volume Properties
  Accessible surface: 326.539  Positive charged surface: 248.329  Negative charged surface: 78.2097  Volume: 132.375
  Hydrophobic surface: 195.874  Hydrophilic surface: 130.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.