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PUBCHEM-ZINC05822067

 MMsINC code: MMs03401092
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1049 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: 0.103721  Sterimol/B1: 2.30038  Sterimol/B2: 3.05201  Sterimol/B3: 3.83003
  Sterimol/B4: 8.15212  Sterimol/L: 14.0487 
 
 Surface and Volume Properties
  Accessible surface: 470.968  Positive charged surface: 370.803  Negative charged surface: 100.165  Volume: 231.625
  Hydrophobic surface: 357.153  Hydrophilic surface: 113.815
 
 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.