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PUBCHEM-ZINC05649167

 MMsINC code: MMs03335318
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.768 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: 0.16817  Sterimol/B1: 2.70045  Sterimol/B2: 3.33885  Sterimol/B3: 3.42527
  Sterimol/B4: 4.40675  Sterimol/L: 11.5619 
 
 Surface and Volume Properties
  Accessible surface: 347.302  Positive charged surface: 268.236  Negative charged surface: 79.0666  Volume: 158
  Hydrophobic surface: 249.962  Hydrophilic surface: 97.34
 
 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.