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PUBCHEM-ZINC05757936

 MMsINC code: MMs03372839
Type: Ionized
Formula: C11H19O2-
SMILES:   O=C([O-])C(CCCCCC(C)C)=C
InChI:   InChI=1/C11H20O2/c1-9(2)7-5-4-6-8-10(3)11(12)13/h9H,3-8H2,1-2H3,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.271 g/mol  logS: -3.96655  SlogP: 1.899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057051  Sterimol/B1: 2.26585  Sterimol/B2: 2.69374  Sterimol/B3: 3.51236
  Sterimol/B4: 4.81737  Sterimol/L: 14.445 
 
 Surface and Volume Properties
  Accessible surface: 441.725  Positive charged surface: 291.347  Negative charged surface: 150.378  Volume: 210.375
  Hydrophobic surface: 286.888  Hydrophilic surface: 154.837
 
 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:


MMs03372838
PUBCHEM-ZINC05757936