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NCID-ZINC05566590

 MMsINC code: MMs02475516
Type: Neutral
Formula: C11H16O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC1=CCOC1=O
InChI:   InChI=1/C11H16O8/c12-3-6-7(13)8(14)9(15)11(19-6)18-4-5-1-2-17-10(5)16/h1,6-9,11-15H,2-4H2/t6-,7+,8+,9+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=67.0631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.241 g/mol  logS: -0.16765  SlogP: -2.7139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952472  Sterimol/B1: 2.57303  Sterimol/B2: 3.98656  Sterimol/B3: 4.2292
  Sterimol/B4: 5.98948  Sterimol/L: 12.9725 
 
 Surface and Volume Properties
  Accessible surface: 477.778  Positive charged surface: 348.926  Negative charged surface: 128.852  Volume: 233.125
  Hydrophobic surface: 201.677  Hydrophilic surface: 276.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.