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ACROSORGANICS-ZINC03861294

 MMsINC code: MMs00015818
Type: Tautomer
Formula: C5H6O2
SMILES:   OC1=CC(=O)CC1
InChI:   InChI=1/C5H6O2/c6-4-1-2-5(7)3-4/h3,6H,1-2H2

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Potential Energy
Epot(MMFF94)=9.26939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.101 g/mol  logS: -0.01447  SlogP: 0.7912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107544  Sterimol/B1: 2.3808  Sterimol/B2: 2.38131  Sterimol/B3: 3.06078
  Sterimol/B4: 4.17823  Sterimol/L: 7.77235 
 
 Surface and Volume Properties
  Accessible surface: 255.179  Positive charged surface: 142.744  Negative charged surface: 112.435  Volume: 93.5
  Hydrophobic surface: 151.693  Hydrophilic surface: 103.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00015817
ACROSORGANICS-ZINC03861294