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PUBCHEM-ZINC05132152

 MMsINC code: MMs03207114
Type: Neutral
Formula: C10H12O2
SMILES:   O=C\C(=C\C=C\C=C(\C=O)/C)\C
InChI:   InChI=1/C10H12O2/c1-9(7-11)5-3-4-6-10(2)8-12/h3-8H,1-2H3/b4-3+,9-5-,10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -1.8339  SlogP: 1.833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0127808  Sterimol/B1: 2.4398  Sterimol/B2: 2.51207  Sterimol/B3: 2.51312
  Sterimol/B4: 4.52895  Sterimol/L: 13.5144 
 
 Surface and Volume Properties
  Accessible surface: 392.935  Positive charged surface: 223.62  Negative charged surface: 169.314  Volume: 178.125
  Hydrophobic surface: 270.196  Hydrophilic surface: 122.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.