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PUBCHEM-ZINC05973238

 MMsINC code: MMs03468754
Type: Ionized
Formula: C13H23O4-
SMILES:   O(C(=O)CCCCCCC(=O)[O-])CCCCC
InChI:   InChI=1/C13H24O4/c1-2-3-8-11-17-13(16)10-7-5-4-6-9-12(14)15/h2-11H2,1H3,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.732366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.323 g/mol  logS: -3.01224  SlogP: 1.8103  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0151847  Sterimol/B1: 2.37671  Sterimol/B2: 2.38488  Sterimol/B3: 3.55634
  Sterimol/B4: 3.62632  Sterimol/L: 21.3678 
 
 Surface and Volume Properties
  Accessible surface: 552.895  Positive charged surface: 398.623  Negative charged surface: 154.271  Volume: 259.75
  Hydrophobic surface: 395.306  Hydrophilic surface: 157.589
 
 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:


MMs03468753
PUBCHEM-ZINC05973238