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PUBCHEM-ZINC01850745

 MMsINC code: MMs02825631
Type: Neutral
Formula: C11H20O2
SMILES:   O(C(=O)C(CC)C)CC\C=C\CC
InChI:   InChI=1/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -2.46205  SlogP: 2.932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385934  Sterimol/B1: 2.30868  Sterimol/B2: 2.646  Sterimol/B3: 3.25647
  Sterimol/B4: 4.79146  Sterimol/L: 15.9845 
 
 Surface and Volume Properties
  Accessible surface: 462.358  Positive charged surface: 338.239  Negative charged surface: 124.119  Volume: 212.875
  Hydrophobic surface: 349.299  Hydrophilic surface: 113.059
 
 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.