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NCID-ZINC01641920

 MMsINC code: MMs02283931
Type: Ionized
Formula: C12H23O3-
SMILES:   O(CCCCCCCCCCC(=O)[O-])C
InChI:   InChI=1/C12H24O3/c1-15-11-9-7-5-3-2-4-6-8-10-12(13)14/h2-11H2,1H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.87066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.313 g/mol  logS: -3.0528  SlogP: 1.8936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197712  Sterimol/B1: 2.37898  Sterimol/B2: 2.38584  Sterimol/B3: 2.79111
  Sterimol/B4: 3.39272  Sterimol/L: 20.1868 
 
 Surface and Volume Properties
  Accessible surface: 523.376  Positive charged surface: 413.519  Negative charged surface: 109.857  Volume: 236.75
  Hydrophobic surface: 415.092  Hydrophilic surface: 108.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02283930
NCID-ZINC01641920