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ACROSORGANICS-ZINC04262540

 MMsINC code: MMs00017623
Type: Neutral
Formula: C4H6O3
SMILES:   O1C(O)CCC1=O
InChI:   InChI=1/C4H6O3/c5-3-1-2-4(6)7-3/h3,5H,1-2H2/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.50404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.089 g/mol  logS: 0.09057  SlogP: -0.3582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192076  Sterimol/B1: 2.09976  Sterimol/B2: 2.69232  Sterimol/B3: 2.71744
  Sterimol/B4: 4.78836  Sterimol/L: 7.73946 
 
 Surface and Volume Properties
  Accessible surface: 249.058  Positive charged surface: 156.291  Negative charged surface: 92.7666  Volume: 90.5
  Hydrophobic surface: 119.585  Hydrophilic surface: 129.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.