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PUBCHEM-ZINC05821739

 MMsINC code: MMs03400781
Type: Ionized
Formula: C12H21O2-
SMILES:   O=C([O-])C(CCC(CCCC)CC)=C
InChI:   InChI=1/C12H22O2/c1-4-6-7-11(5-2)9-8-10(3)12(13)14/h11H,3-9H2,1-2H3,(H,13,14)/p-1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=15.2267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.298 g/mol  logS: -4.48177  SlogP: 2.2891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830607  Sterimol/B1: 3.24206  Sterimol/B2: 3.35502  Sterimol/B3: 3.48828
  Sterimol/B4: 6.64655  Sterimol/L: 14.3607 
 
 Surface and Volume Properties
  Accessible surface: 462.867  Positive charged surface: 306.922  Negative charged surface: 155.944  Volume: 228.625
  Hydrophobic surface: 303.319  Hydrophilic surface: 159.548
 
 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:


MMs03400780
PUBCHEM-ZINC05821739