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NCID-ZINC05566504

 MMsINC code: MMs02475469
Type: Neutral
Formula: C11H16O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC1OC(=O)C=C1
InChI:   InChI=1/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8-,9-,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=80.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.241 g/mol  logS: -0.15806  SlogP: -2.7155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764307  Sterimol/B1: 2.91237  Sterimol/B2: 3.50443  Sterimol/B3: 4.49127
  Sterimol/B4: 5.79155  Sterimol/L: 13.3009 
 
 Surface and Volume Properties
  Accessible surface: 489.689  Positive charged surface: 343.615  Negative charged surface: 146.074  Volume: 231.375
  Hydrophobic surface: 227.293  Hydrophilic surface: 262.396
 
 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.