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PUBCHEM-ZINC05513363

 MMsINC code: MMs03293232
Type: Neutral
Formula: C9H18O2
SMILES:   O(C(CCCCC)C)C(=O)C
InChI:   InChI=1/C9H18O2/c1-4-5-6-7-8(2)11-9(3)10/h8H,4-7H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.74803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.40792  SlogP: 2.5183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675229  Sterimol/B1: 2.63137  Sterimol/B2: 3.29008  Sterimol/B3: 4.0466
  Sterimol/B4: 5.04342  Sterimol/L: 12.7949 
 
 Surface and Volume Properties
  Accessible surface: 411.188  Positive charged surface: 298.583  Negative charged surface: 112.605  Volume: 181.375
  Hydrophobic surface: 330.016  Hydrophilic surface: 81.172
 
 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.