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PUBCHEM-ZINC02012341

 MMsINC code: MMs02850062
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.4567 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: 0.0386353  Sterimol/B1: 2.67347  Sterimol/B2: 3.27487  Sterimol/B3: 4.09139
  Sterimol/B4: 4.45146  Sterimol/L: 17.3331 
 
 Surface and Volume Properties
  Accessible surface: 491.216  Positive charged surface: 353.997  Negative charged surface: 137.219  Volume: 231.125
  Hydrophobic surface: 377.683  Hydrophilic surface: 113.533
 
 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:


MMs02850061
PUBCHEM-ZINC02012341