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PUBCHEM-ZINC05860514

 MMsINC code: MMs03421829
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+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.377 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: 0.100544  Sterimol/B1: 2.25092  Sterimol/B2: 2.98684  Sterimol/B3: 3.74197
  Sterimol/B4: 6.03344  Sterimol/L: 12.9769 
 
 Surface and Volume Properties
  Accessible surface: 414.668  Positive charged surface: 326.616  Negative charged surface: 88.0515  Volume: 180.125
  Hydrophobic surface: 299.879  Hydrophilic surface: 114.789
 
 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.