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CHEMBLOCK-ZINC01235150

 MMsINC code: MMs00517892
Type: Tautomer
Formula: C6H8O2
SMILES:   O=C/1CCC\C\1=C\O
InChI:   InChI=1/C6H8O2/c7-4-5-2-1-3-6(5)8/h4,7H,1-3H2/b5-4+

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Potential Energy
Epot(MMFF94)=15.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.128 g/mol  logS: 0.07297  SlogP: 1.1813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0952993  Sterimol/B1: 2.48947  Sterimol/B2: 2.55218  Sterimol/B3: 2.90674
  Sterimol/B4: 5.01692  Sterimol/L: 8.90546 
 
 Surface and Volume Properties
  Accessible surface: 281.379  Positive charged surface: 176.991  Negative charged surface: 104.388  Volume: 112.375
  Hydrophobic surface: 188.798  Hydrophilic surface: 92.581
 
 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:


MMs00517890
CHEMBLOCK-ZINC01235150