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PUBCHEM-ZINC05973051

 MMsINC code: MMs03468554
Type: Ionized
Formula: C13H25O3-
SMILES:   O(CCCCCCC(=O)[O-])CCCCCC
InChI:   InChI=1/C13H26O3/c1-2-3-4-8-11-16-12-9-6-5-7-10-13(14)15/h2-12H2,1H3,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.3872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.34 g/mol  logS: -3.06656  SlogP: 2.2837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163969  Sterimol/B1: 2.20619  Sterimol/B2: 2.37563  Sterimol/B3: 2.3807
  Sterimol/B4: 3.65321  Sterimol/L: 21.3938 
 
 Surface and Volume Properties
  Accessible surface: 550.691  Positive charged surface: 418.805  Negative charged surface: 131.886  Volume: 257.75
  Hydrophobic surface: 425.122  Hydrophilic surface: 125.569
 
 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:


MMs03468553
PUBCHEM-ZINC05973051