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PUBCHEM-ZINC02012342

 MMsINC code: MMs02850064
Type: Ionized
Formula: C12H23O2-
SMILES:   O=C([O-])C(CCCCCC)CCCC
InChI:   InChI=1/C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)/p-1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.45663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.314 g/mol  logS: -4.37949  SlogP: 2.5131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386413  Sterimol/B1: 2.67329  Sterimol/B2: 3.27435  Sterimol/B3: 4.09067
  Sterimol/B4: 4.45229  Sterimol/L: 17.3326 
 
 Surface and Volume Properties
  Accessible surface: 489.782  Positive charged surface: 353.754  Negative charged surface: 136.028  Volume: 231.25
  Hydrophobic surface: 375.056  Hydrophilic surface: 114.726
 
 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:


MMs02850063
PUBCHEM-ZINC02012342