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PUBCHEM-ZINC05821750

 MMsINC code: MMs03400789
Type: Neutral
Formula: C12H26O
SMILES:   OCC(CCC(CCCC)CC)C
InChI:   InChI=1/C12H26O/c1-4-6-7-12(5-2)9-8-11(3)10-13/h11-13H,4-10H2,1-3H3/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.339 g/mol  logS: -4.24051  SlogP: 3.6114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645066  Sterimol/B1: 2.56993  Sterimol/B2: 2.64713  Sterimol/B3: 3.28589
  Sterimol/B4: 7.26359  Sterimol/L: 13.7478 
 
 Surface and Volume Properties
  Accessible surface: 467.937  Positive charged surface: 364.959  Negative charged surface: 102.979  Volume: 230.75
  Hydrophobic surface: 356.244  Hydrophilic surface: 111.693
 
 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.