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PUBCHEM-ZINC05463022

 MMsINC code: MMs03276916
Type: Neutral
Formula: C14H28O
SMILES:   OC(C(C)(C)C)C(CCCCCC)C=C
InChI:   InChI=1/C14H28O/c1-6-8-9-10-11-12(7-2)13(15)14(3,4)5/h7,12-13,15H,2,6,8-11H2,1,3-5H3/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=66.8031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.377 g/mol  logS: -3.78999  SlogP: 4.166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788629  Sterimol/B1: 3.45473  Sterimol/B2: 3.79424  Sterimol/B3: 3.92535
  Sterimol/B4: 4.53552  Sterimol/L: 15.943 
 
 Surface and Volume Properties
  Accessible surface: 487.477  Positive charged surface: 360.47  Negative charged surface: 127.007  Volume: 258.25
  Hydrophobic surface: 368.528  Hydrophilic surface: 118.949
 
 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.