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ACROSORGANICS-ZINC02382895

 MMsINC code: MMs00013451
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(=O)C(OC)C)CC
InChI:   InChI=1/C6H12O3/c1-4-9-6(7)5(2)8-3/h5H,4H2,1-3H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=25.1199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.79577  SlogP: 0.5844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748259  Sterimol/B1: 2.55284  Sterimol/B2: 3.21356  Sterimol/B3: 3.40856
  Sterimol/B4: 3.47335  Sterimol/L: 11.781 
 
 Surface and Volume Properties
  Accessible surface: 343.176  Positive charged surface: 261.811  Negative charged surface: 81.3651  Volume: 137.125
  Hydrophobic surface: 253.278  Hydrophilic surface: 89.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.