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PUBCHEM-ZINC04557091

 MMsINC code: MMs03133763
Type: Ionized
Formula: C16H31O2-
SMILES:   O=C([O-])CCCCCCCCCCCCC(C)C
InChI:   InChI=1/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.14696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.422 g/mol  logS: -6.75382  SlogP: 4.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164003  Sterimol/B1: 2.41089  Sterimol/B2: 2.68622  Sterimol/B3: 3.25727
  Sterimol/B4: 4.4627  Sterimol/L: 22.9563 
 
 Surface and Volume Properties
  Accessible surface: 608.734  Positive charged surface: 469.511  Negative charged surface: 139.223  Volume: 301.375
  Hydrophobic surface: 475.485  Hydrophilic surface: 133.249
 
 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:


MMs03133762
PUBCHEM-ZINC04557091