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PUBCHEM-ZINC01841074

 MMsINC code: MMs02821594
Type: Ionized
Formula: C12H23O2-
SMILES:   O=C([O-])CCCCCCCCC(C)C
InChI:   InChI=1/C12H24O2/c1-11(2)9-7-5-3-4-6-8-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.89096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.314 g/mol  logS: -4.69294  SlogP: 2.5131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298222  Sterimol/B1: 2.39599  Sterimol/B2: 2.74018  Sterimol/B3: 3.16159
  Sterimol/B4: 4.50589  Sterimol/L: 17.8916 
 
 Surface and Volume Properties
  Accessible surface: 493.623  Positive charged surface: 359.94  Negative charged surface: 133.683  Volume: 230.25
  Hydrophobic surface: 358.136  Hydrophilic surface: 135.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02821593
PUBCHEM-ZINC01841074