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PUBCHEM-ZINC06256721

 MMsINC code: MMs03642235
Type: Neutral
Formula: C13H22O6
SMILES:   O1C(=CC(CC1OCCOCCO)C(C)C)C(O)=O
InChI:   InChI=1/C13H22O6/c1-9(2)10-7-11(13(15)16)19-12(8-10)18-6-5-17-4-3-14/h7,9-10,12,14H,3-6,8H2,1-2H3,(H,15,16)/t10-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=53.5476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.313 g/mol  logS: -1.92027  SlogP: 0.999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324511  Sterimol/B1: 2.4925  Sterimol/B2: 3.16663  Sterimol/B3: 5.99131
  Sterimol/B4: 7.21258  Sterimol/L: 12.6773 
 
 Surface and Volume Properties
  Accessible surface: 536.368  Positive charged surface: 412.461  Negative charged surface: 123.907  Volume: 263.75
  Hydrophobic surface: 331.515  Hydrophilic surface: 204.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03642236
PUBCHEM-ZINC06256721