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NCID-ZINC01589912

 MMsINC code: MMs02245041
Type: Neutral
Formula: C13H24O
SMILES:   O(C)C1CCCCC1C1CCCCC1
InChI:   InChI=1/C13H24O/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h11-13H,2-10H2,1H3/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -3.88015  SlogP: 3.7719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177542  Sterimol/B1: 2.31406  Sterimol/B2: 3.27809  Sterimol/B3: 3.962
  Sterimol/B4: 7.6049  Sterimol/L: 11.7405 
 
 Surface and Volume Properties
  Accessible surface: 423.423  Positive charged surface: 355.484  Negative charged surface: 67.9395  Volume: 224.375
  Hydrophobic surface: 417.625  Hydrophilic surface: 5.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.