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PUBCHEM-ZINC05651196

 MMsINC code: MMs03337477
Type: Neutral
Formula: C9H18O2
SMILES:   O1C(CC)(C)C(O)CC1CC
InChI:   InChI=1/C9H18O2/c1-4-7-6-8(10)9(3,5-2)11-7/h7-8,10H,4-6H2,1-3H3/t7-,8+,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.26642  SlogP: 1.7149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220501  Sterimol/B1: 2.67036  Sterimol/B2: 3.36967  Sterimol/B3: 3.51322
  Sterimol/B4: 6.11476  Sterimol/L: 10.0637 
 
 Surface and Volume Properties
  Accessible surface: 372.592  Positive charged surface: 285.156  Negative charged surface: 87.4364  Volume: 176.875
  Hydrophobic surface: 270.781  Hydrophilic surface: 101.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.