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PUBCHEM-ZINC06067108

 MMsINC code: MMs03520025
Type: Neutral
Formula: C12H18O7
SMILES:   O1C(OC)C(C2C(C(OC(=O)C2)C)C1O)C(OC)=O
InChI:   InChI=1/C12H18O7/c1-5-8-6(4-7(13)18-5)9(10(14)16-2)12(17-3)19-11(8)15/h5-6,8-9,11-12,15H,4H2,1-3H3/t5-,6-,8-,9-,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=31.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.269 g/mol  logS: -0.66703  SlogP: -0.3355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912355  Sterimol/B1: 2.82925  Sterimol/B2: 3.48834  Sterimol/B3: 4.59717
  Sterimol/B4: 5.92718  Sterimol/L: 13.2176 
 
 Surface and Volume Properties
  Accessible surface: 465.105  Positive charged surface: 356.801  Negative charged surface: 108.304  Volume: 239.875
  Hydrophobic surface: 310.219  Hydrophilic surface: 154.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.