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NCID-ZINC04536504

 MMsINC code: MMs02390358
Type: Neutral
Formula: C12H22O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(C(O)C(O)C=O)C(O)CO
InChI:   InChI=1/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8+,9+,10+,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=132.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.297 g/mol  logS: 1.68238  SlogP: -5.5546  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.2894  Sterimol/B1: 2.74093  Sterimol/B2: 4.69511  Sterimol/B3: 5.70648
  Sterimol/B4: 6.62799  Sterimol/L: 11.6089 
 
 Surface and Volume Properties
  Accessible surface: 519.862  Positive charged surface: 385.171  Negative charged surface: 134.692  Volume: 283.875
  Hydrophobic surface: 167.288  Hydrophilic surface: 352.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.