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PUBCHEM-ZINC05758940

 MMsINC code: MMs03373083
Type: Neutral
Formula: C14H28O
SMILES:   O=CC(CCCC(CCCC(C)C)C)C
InChI:   InChI=1/C14H28O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15/h11-14H,5-10H2,1-4H3/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.377 g/mol  logS: -5.18619  SlogP: 4.4541  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0538501  Sterimol/B1: 2.56978  Sterimol/B2: 2.98139  Sterimol/B3: 3.99258
  Sterimol/B4: 4.12156  Sterimol/L: 17.1558 
 
 Surface and Volume Properties
  Accessible surface: 513.525  Positive charged surface: 382.2  Negative charged surface: 131.325  Volume: 259
  Hydrophobic surface: 378.21  Hydrophilic surface: 135.315
 
 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.