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PUBCHEM-ZINC05820552

 MMsINC code: MMs03399526
Type: Ionized
Formula: C11H17O2-
SMILES:   O=C([O-])C(CCCCCC)CC#C
InChI:   InChI=1/C11H18O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h2,10H,3,5-9H2,1H3,(H,12,13)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=6.45489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.255 g/mol  logS: -3.30719  SlogP: 1.34621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566573  Sterimol/B1: 2.71012  Sterimol/B2: 3.61026  Sterimol/B3: 3.89704
  Sterimol/B4: 4.17853  Sterimol/L: 15.8298 
 
 Surface and Volume Properties
  Accessible surface: 445.292  Positive charged surface: 273.695  Negative charged surface: 171.596  Volume: 203.875
  Hydrophobic surface: 337.116  Hydrophilic surface: 108.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03399525
PUBCHEM-ZINC05820552