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PUBCHEM-ZINC05576116

 MMsINC code: MMs03311908
Type: Neutral
Formula: C12H22O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(OCC)CC=C
InChI:   InChI=1/C12H22O7/c1-3-5-8(17-4-2)19-12-11(16)10(15)9(14)7(6-13)18-12/h3,7-16H,1,4-6H2,2H3/t7-,8+,9-,10+,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=81.6392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.301 g/mol  logS: -0.13741  SlogP: -1.2584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267624  Sterimol/B1: 2.20047  Sterimol/B2: 2.4864  Sterimol/B3: 6.38878
  Sterimol/B4: 6.93857  Sterimol/L: 13.3617 
 
 Surface and Volume Properties
  Accessible surface: 523.976  Positive charged surface: 377.833  Negative charged surface: 146.143  Volume: 257.75
  Hydrophobic surface: 278.344  Hydrophilic surface: 245.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.