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PUBCHEM-ZINC02171314

 MMsINC code: MMs02880184
Type: Neutral
Formula: C14H30O
SMILES:   OCC(CCCCC(CCCC)CC)C
InChI:   InChI=1/C14H30O/c1-4-6-10-14(5-2)11-8-7-9-13(3)12-15/h13-15H,4-12H2,1-3H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.393 g/mol  logS: -5.27095  SlogP: 4.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611689  Sterimol/B1: 2.43946  Sterimol/B2: 3.1319  Sterimol/B3: 3.592
  Sterimol/B4: 8.11027  Sterimol/L: 16.3772 
 
 Surface and Volume Properties
  Accessible surface: 527.525  Positive charged surface: 419.661  Negative charged surface: 107.864  Volume: 263.5
  Hydrophobic surface: 412.35  Hydrophilic surface: 115.175
 
 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.