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ACROSORGANICS-ZINC06020457

 MMsINC code: MMs00018800
Type: Neutral
Formula: C9H14O
SMILES:   O=C\C(=C\C(CC=C)C)\C
InChI:   InChI=1/C9H14O/c1-4-5-8(2)6-9(3)7-10/h4,6-8H,1,5H2,2-3H3/b9-6+/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -2.17495  SlogP: 2.3438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161986  Sterimol/B1: 2.17257  Sterimol/B2: 3.27582  Sterimol/B3: 3.57646
  Sterimol/B4: 4.88589  Sterimol/L: 12.226 
 
 Surface and Volume Properties
  Accessible surface: 364.292  Positive charged surface: 237.764  Negative charged surface: 126.528  Volume: 162.75
  Hydrophobic surface: 235.536  Hydrophilic surface: 128.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.