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PUBCHEM-ZINC05923339

 MMsINC code: MMs03445027
Type: Neutral
Formula: C12H22O4
SMILES:   O1CC(CO)C(O)CC12OCC(CC2)CC
InChI:   InChI=1/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3/t9-,10-,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=47.6016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.304 g/mol  logS: -1.42478  SlogP: 0.909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117344  Sterimol/B1: 2.87939  Sterimol/B2: 3.46371  Sterimol/B3: 3.92223
  Sterimol/B4: 4.44015  Sterimol/L: 13.8176 
 
 Surface and Volume Properties
  Accessible surface: 436.129  Positive charged surface: 356.148  Negative charged surface: 79.9814  Volume: 230.125
  Hydrophobic surface: 321.373  Hydrophilic surface: 114.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.