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NCID-ZINC01632720

 MMsINC code: MMs02277168
Type: Neutral
Formula: C8H14O2
SMILES:   OC(C(C)=C)C(O)C(C)=C
InChI:   InChI=1/C8H14O2/c1-5(2)7(9)8(10)6(3)4/h7-10H,1,3H2,2,4H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -0.21182  SlogP: 0.8604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155469  Sterimol/B1: 2.36352  Sterimol/B2: 2.73849  Sterimol/B3: 3.68347
  Sterimol/B4: 4.58822  Sterimol/L: 10.419 
 
 Surface and Volume Properties
  Accessible surface: 338.145  Positive charged surface: 196.617  Negative charged surface: 141.528  Volume: 156.875
  Hydrophobic surface: 213.085  Hydrophilic surface: 125.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.