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ACROSORGANICS-ZINC01699996

 MMsINC code: MMs00011348
Type: Neutral
Formula: C6H10O
SMILES:   O=C\C(=C\CC)\C
InChI:   InChI=1/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -0.98189  SlogP: 1.5416  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113596  Sterimol/B1: 2.51493  Sterimol/B2: 3.40767  Sterimol/B3: 3.45313
  Sterimol/B4: 3.53238  Sterimol/L: 9.79834 
 
 Surface and Volume Properties
  Accessible surface: 289.059  Positive charged surface: 195.286  Negative charged surface: 93.7726  Volume: 115.75
  Hydrophobic surface: 194.726  Hydrophilic surface: 94.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.