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PUBCHEM-ZINC05307742

 MMsINC code: MMs03236063
Type: Neutral
Formula: C11H18O3
SMILES:   O(C(=O)CCC(=O)\C=C\CCC)CC
InChI:   InChI=1/C11H18O3/c1-3-5-6-7-10(12)8-9-11(13)14-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.71966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -2.27818  SlogP: 2.2551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0228357  Sterimol/B1: 2.55085  Sterimol/B2: 2.88854  Sterimol/B3: 3.47056
  Sterimol/B4: 3.74573  Sterimol/L: 17.8797 
 
 Surface and Volume Properties
  Accessible surface: 477.368  Positive charged surface: 339.103  Negative charged surface: 138.264  Volume: 213
  Hydrophobic surface: 348.533  Hydrophilic surface: 128.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.