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PUBCHEM-ZINC02003105

 MMsINC code: MMs02844733
Type: Neutral
Formula: C8H18O
SMILES:   OC(CCC(CC)C)C
InChI:   InChI=1/C8H18O/c1-4-7(2)5-6-8(3)9/h7-9H,4-6H2,1-3H3/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -2.30507  SlogP: 2.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107816  Sterimol/B1: 2.70763  Sterimol/B2: 3.08745  Sterimol/B3: 3.56178
  Sterimol/B4: 3.65852  Sterimol/L: 12.2041 
 
 Surface and Volume Properties
  Accessible surface: 359.995  Positive charged surface: 271.274  Negative charged surface: 88.7206  Volume: 161.25
  Hydrophobic surface: 255.083  Hydrophilic surface: 104.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.