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PUBCHEM-ZINC06380559

 MMsINC code: MMs03694503
Type: Ionized
Formula: C13H23O4-
SMILES:   O(C(=O)CCCCCCCCC(=O)[O-])CCC
InChI:   InChI=1/C13H24O4/c1-2-11-17-13(16)10-8-6-4-3-5-7-9-12(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)=1.05556 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: 0.0155336  Sterimol/B1: 2.37298  Sterimol/B2: 2.39324  Sterimol/B3: 3.41327
  Sterimol/B4: 3.48312  Sterimol/L: 21.3666 
 
 Surface and Volume Properties
  Accessible surface: 557.466  Positive charged surface: 401.332  Negative charged surface: 156.134  Volume: 260.375
  Hydrophobic surface: 396.659  Hydrophilic surface: 160.807
 
 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:


MMs03694502
PUBCHEM-ZINC06380559