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ACROSORGANICS-ZINC01995229

 MMsINC code: MMs00012227
Type: Tautomer
Formula: C5H7ClO2
SMILES:   Cl\C(=C(/O)\C)\C(=O)C
InChI:   InChI=1/C5H7ClO2/c1-3(7)5(6)4(2)8/h7H,1-2H3/b5-3+

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Potential Energy
Epot(MMFF94)=38.9963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.562 g/mol  logS: -0.94734  SlogP: 1.7126  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0458069  Sterimol/B1: 2.39928  Sterimol/B2: 2.52941  Sterimol/B3: 3.48947
  Sterimol/B4: 4.03597  Sterimol/L: 9.32941 
 
 Surface and Volume Properties
  Accessible surface: 294.791  Positive charged surface: 146.539  Negative charged surface: 148.252  Volume: 117.75
  Hydrophobic surface: 217.837  Hydrophilic surface: 76.954
 
 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
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Parent related molecule:


MMs00012226
ACROSORGANICS-ZINC01995229