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PUBCHEM-ZINC06066832

 MMsINC code: MMs03519745
Type: Neutral
Formula: C12H18O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C=CC(OC1C)=O
InChI:   InChI=1/C12H18O8/c1-5-6(2-3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h2-3,5-7,9-13,15-17H,4H2,1H3/t5-,6+,7+,9+,10-,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=83.7721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.268 g/mol  logS: -0.48527  SlogP: -2.327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151867  Sterimol/B1: 2.20471  Sterimol/B2: 3.97253  Sterimol/B3: 5.46687
  Sterimol/B4: 6.20298  Sterimol/L: 14.1533 
 
 Surface and Volume Properties
  Accessible surface: 491.873  Positive charged surface: 332.965  Negative charged surface: 158.908  Volume: 247.125
  Hydrophobic surface: 223.587  Hydrophilic surface: 268.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.