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NCID-ZINC04353177

 MMsINC code: MMs02383603
Type: Neutral
Formula: C12H22O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(C(O)C(O)CO)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/h4,6-16,18-21H,1-3H2/t4-,6+,7-,8-,9+,10+,11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.297 g/mol  logS: 1.38358  SlogP: -5.553  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.338266  Sterimol/B1: 2.78255  Sterimol/B2: 5.02729  Sterimol/B3: 6.01507
  Sterimol/B4: 6.29464  Sterimol/L: 12.7526 
 
 Surface and Volume Properties
  Accessible surface: 515.524  Positive charged surface: 396.711  Negative charged surface: 118.813  Volume: 282
  Hydrophobic surface: 190.432  Hydrophilic surface: 325.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.