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PUBCHEM-ZINC02011418

 MMsINC code: MMs02849474
Type: Neutral
Formula: C8H16O2
SMILES:   O1CC(O)CC1(CCC)C
InChI:   InChI=1/C8H16O2/c1-3-4-8(2)5-7(9)6-10-8/h7,9H,3-6H2,1-2H3/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -1.25266  SlogP: 1.3264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161938  Sterimol/B1: 2.72675  Sterimol/B2: 3.07909  Sterimol/B3: 3.5159
  Sterimol/B4: 4.54446  Sterimol/L: 11.4537 
 
 Surface and Volume Properties
  Accessible surface: 348.35  Positive charged surface: 270.065  Negative charged surface: 78.2855  Volume: 156
  Hydrophobic surface: 250.962  Hydrophilic surface: 97.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.