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PUBCHEM-ZINC05574572

 MMsINC code: MMs03311202
Type: Neutral
Formula: C13H24O2
SMILES:   O(C(=O)CCCCCCC\C=C\C)CC
InChI:   InChI=1/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3,5H,4,6-12H2,1-2H3/b5-3+

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Potential Energy
Epot(MMFF94)=9.84559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -4.11939  SlogP: 3.8563  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0205759  Sterimol/B1: 2.64216  Sterimol/B2: 2.90008  Sterimol/B3: 2.92451
  Sterimol/B4: 3.42776  Sterimol/L: 20.2735 
 
 Surface and Volume Properties
  Accessible surface: 535.196  Positive charged surface: 406.703  Negative charged surface: 128.493  Volume: 248.375
  Hydrophobic surface: 448.254  Hydrophilic surface: 86.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.