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PUBCHEM-ZINC05860520

 MMsINC code: MMs03421830
Type: Neutral
Formula: C8H18O3
SMILES:   O(C(COCC(O)C)C)CC
InChI:   InChI=1/C8H18O3/c1-4-11-8(3)6-10-5-7(2)9/h7-9H,4-6H2,1-3H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.229 g/mol  logS: -0.65491  SlogP: 0.8088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929211  Sterimol/B1: 2.15215  Sterimol/B2: 3.02564  Sterimol/B3: 3.45817
  Sterimol/B4: 6.10215  Sterimol/L: 13.0019 
 
 Surface and Volume Properties
  Accessible surface: 414.439  Positive charged surface: 325.194  Negative charged surface: 89.2449  Volume: 180.75
  Hydrophobic surface: 298.386  Hydrophilic surface: 116.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.