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PUBCHEM-ZINC02040378

 MMsINC code: MMs02862719
Type: Neutral
Formula: C11H20O2
SMILES:   O(C(=O)CC\C=C\CCCCC)C
InChI:   InChI=1/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.47433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.27696  SlogP: 3.0761  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0356458  Sterimol/B1: 2.57231  Sterimol/B2: 2.89187  Sterimol/B3: 3.21404
  Sterimol/B4: 4.57217  Sterimol/L: 16.7336 
 
 Surface and Volume Properties
  Accessible surface: 470.141  Positive charged surface: 369.48  Negative charged surface: 100.661  Volume: 212.375
  Hydrophobic surface: 386.685  Hydrophilic surface: 83.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.