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PUBCHEM-ZINC05837405

 MMsINC code: MMs03408758
Type: Ionized
Formula: C8H13O2-
SMILES:   O=C([O-])C(\C=C/C)CCC
InChI:   InChI=1/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/p-1/b5-3-/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.19 g/mol  logS: -2.10104  SlogP: 0.7287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15597  Sterimol/B1: 2.66819  Sterimol/B2: 2.91159  Sterimol/B3: 3.6461
  Sterimol/B4: 5.51827  Sterimol/L: 10.8491 
 
 Surface and Volume Properties
  Accessible surface: 357.428  Positive charged surface: 219.572  Negative charged surface: 137.857  Volume: 155.875
  Hydrophobic surface: 235.354  Hydrophilic surface: 122.074
 
 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:


MMs03408757
PUBCHEM-ZINC05837405