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NCID-ZINC05004078

 MMsINC code: MMs02426351
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-/m1/s1

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Potential Energy
Epot(MMFF94)=26.5175 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: 0.146457  Sterimol/B1: 2.37728  Sterimol/B2: 4.0992  Sterimol/B3: 4.85103
  Sterimol/B4: 4.90787  Sterimol/L: 10.7226 
 
 Surface and Volume Properties
  Accessible surface: 377.261  Positive charged surface: 281.761  Negative charged surface: 95.5007  Volume: 167.5
  Hydrophobic surface: 216.276  Hydrophilic surface: 160.985
 
 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.