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PUBCHEM-ZINC02511794

 MMsINC code: MMs02891035
Type: Neutral
Formula: C10H18O3
SMILES:   O(C(=O)CC(O)CCC=C(C)C)C
InChI:   InChI=1/C10H18O3/c1-8(2)5-4-6-9(11)7-10(12)13-3/h5,9,11H,4,6-7H2,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -1.54571  SlogP: 1.6568  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0431476  Sterimol/B1: 1.969  Sterimol/B2: 2.87397  Sterimol/B3: 3.40069
  Sterimol/B4: 4.71925  Sterimol/L: 15.3609 
 
 Surface and Volume Properties
  Accessible surface: 438.041  Positive charged surface: 327.07  Negative charged surface: 110.971  Volume: 200.125
  Hydrophobic surface: 351.299  Hydrophilic surface: 86.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.