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PUBCHEM-ZINC05311096

 MMsINC code: MMs03237219
Type: Neutral
Formula: C8H16O2
SMILES:   O1C(C(O)CCC)C1CC
InChI:   InChI=1/C8H16O2/c1-3-5-6(9)8-7(4-2)10-8/h6-9H,3-5H2,1-2H3/t6-,7+,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -1.25266  SlogP: 1.3248  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0599386  Sterimol/B1: 2.56069  Sterimol/B2: 3.00639  Sterimol/B3: 3.25706
  Sterimol/B4: 3.87468  Sterimol/L: 13.4843 
 
 Surface and Volume Properties
  Accessible surface: 372.495  Positive charged surface: 270.315  Negative charged surface: 102.179  Volume: 162.375
  Hydrophobic surface: 273.711  Hydrophilic surface: 98.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.