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PUBCHEM-ZINC04528784

 MMsINC code: MMs03128826
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)=32.4255 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: 0.147848  Sterimol/B1: 2.2877  Sterimol/B2: 2.53922  Sterimol/B3: 4.56134
  Sterimol/B4: 4.78193  Sterimol/L: 11.7384 
 
 Surface and Volume Properties
  Accessible surface: 363.148  Positive charged surface: 233.05  Negative charged surface: 130.098  Volume: 163.375
  Hydrophobic surface: 240.334  Hydrophilic surface: 122.814
 
 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.