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PUBCHEM-ZINC05821737

 MMsINC code: MMs03400777
Type: Ionized
Formula: C11H19O2-
SMILES:   O=C([O-])C(CC(CCCC)CC)=C
InChI:   InChI=1/C11H20O2/c1-4-6-7-10(5-2)8-9(3)11(12)13/h10H,3-8H2,1-2H3,(H,12,13)/p-1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5686 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: 0.142625  Sterimol/B1: 3.05911  Sterimol/B2: 4.23532  Sterimol/B3: 5.45216
  Sterimol/B4: 5.648  Sterimol/L: 11.5529 
 
 Surface and Volume Properties
  Accessible surface: 432.822  Positive charged surface: 281.333  Negative charged surface: 151.489  Volume: 207.875
  Hydrophobic surface: 278.302  Hydrophilic surface: 154.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03400776
PUBCHEM-ZINC05821737