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NCID-ZINC01586197

 MMsINC code: MMs02242405
Type: Neutral
Formula: C8H12O
SMILES:   O=C\C=C\C(C=C)(C)C
InChI:   InChI=1/C8H12O/c1-4-8(2,3)6-5-7-9/h4-7H,1H2,2-3H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -2.47785  SlogP: 1.9537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.322842  Sterimol/B1: 2.25082  Sterimol/B2: 2.84956  Sterimol/B3: 4.42078
  Sterimol/B4: 4.74732  Sterimol/L: 10.1115 
 
 Surface and Volume Properties
  Accessible surface: 333.637  Positive charged surface: 204.255  Negative charged surface: 129.382  Volume: 145
  Hydrophobic surface: 183.491  Hydrophilic surface: 150.146
 
 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.