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PUBCHEM-ZINC05358347

 MMsINC code: MMs03247758
Type: Neutral
Formula: C10H18O2
SMILES:   O(C(=O)CCC\C=C\C(C)C)C
InChI:   InChI=1/C10H18O2/c1-9(2)7-5-4-6-8-10(11)12-3/h5,7,9H,4,6,8H2,1-3H3/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.76174  SlogP: 2.5419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0423905  Sterimol/B1: 2.16699  Sterimol/B2: 2.56303  Sterimol/B3: 3.38546
  Sterimol/B4: 5.2448  Sterimol/L: 15.488 
 
 Surface and Volume Properties
  Accessible surface: 441.912  Positive charged surface: 342.629  Negative charged surface: 99.283  Volume: 194.5
  Hydrophobic surface: 342.656  Hydrophilic surface: 99.256
 
 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.