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PUBCHEM-ZINC05837420

 MMsINC code: MMs03408762
Type: Neutral
Formula: C10H18O2
SMILES:   OC(CCC)C#CC(O)CCC
InChI:   InChI=1/C10H18O2/c1-3-5-9(11)7-8-10(12)6-4-2/h9-12H,3-6H2,1-2H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.90833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.2021  SlogP: 1.31181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593109  Sterimol/B1: 2.42098  Sterimol/B2: 2.97767  Sterimol/B3: 3.77318
  Sterimol/B4: 5.41151  Sterimol/L: 14.7079 
 
 Surface and Volume Properties
  Accessible surface: 441.807  Positive charged surface: 318.619  Negative charged surface: 123.188  Volume: 192.25
  Hydrophobic surface: 284.007  Hydrophilic surface: 157.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.