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NCID-ZINC05464318

 MMsINC code: MMs02464663
Type: Neutral
Formula: C12H22O9
SMILES:   O1C(C)C(O)C(O)C(O)C1OC(C(O)C(O)C(O)C)C=O
InChI:   InChI=1/C12H22O9/c1-4(14)7(15)9(17)6(3-13)21-12-11(19)10(18)8(16)5(2)20-12/h3-12,14-19H,1-2H3/t4-,5+,6+,7-,8+,9+,10+,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=136.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.299 g/mol  logS: 0.62288  SlogP: -3.4994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134414  Sterimol/B1: 2.03605  Sterimol/B2: 4.04695  Sterimol/B3: 5.69785
  Sterimol/B4: 5.71625  Sterimol/L: 13.6361 
 
 Surface and Volume Properties
  Accessible surface: 506.2  Positive charged surface: 368.065  Negative charged surface: 138.135  Volume: 269.375
  Hydrophobic surface: 213.323  Hydrophilic surface: 292.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.