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PUBCHEM-ZINC04582684

 MMsINC code: MMs03137508
Type: Neutral
Formula: C8H14O2
SMILES:   OC1CC(CCC1O)C=C
InChI:   InChI=1/C8H14O2/c1-2-6-3-4-7(9)8(10)5-6/h2,6-10H,1,3-5H2/t6-,7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -0.81922  SlogP: 0.6943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194838  Sterimol/B1: 2.52966  Sterimol/B2: 3.46018  Sterimol/B3: 3.6778
  Sterimol/B4: 3.71267  Sterimol/L: 10.9789 
 
 Surface and Volume Properties
  Accessible surface: 336.857  Positive charged surface: 245.304  Negative charged surface: 91.5534  Volume: 152.375
  Hydrophobic surface: 207.627  Hydrophilic surface: 129.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.