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PUBCHEM-ZINC05860939

 MMsINC code: MMs03421936
Type: Neutral
Formula: C8H14O4
SMILES:   O1C(CO)C(O)C=CC1OCC
InChI:   InChI=1/C8H14O4/c1-2-11-8-4-3-6(10)7(5-9)12-8/h3-4,6-10H,2,5H2,1H3/t6-,7+,8-/m0/s1

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Potential Energy
Epot(MMFF94)=26.5289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.33334  SlogP: -0.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142821  Sterimol/B1: 2.35424  Sterimol/B2: 4.08737  Sterimol/B3: 4.86762
  Sterimol/B4: 4.86922  Sterimol/L: 10.7752 
 
 Surface and Volume Properties
  Accessible surface: 380.763  Positive charged surface: 284.68  Negative charged surface: 96.0837  Volume: 168.25
  Hydrophobic surface: 218.74  Hydrophilic surface: 162.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.