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NCID-ZINC04403388

 MMsINC code: MMs02384737
Type: Neutral
Formula: C12H22O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(O)C=O
InChI:   InChI=1/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/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)=139.106 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: 0.103093  Sterimol/B1: 2.69744  Sterimol/B2: 2.83307  Sterimol/B3: 4.3464
  Sterimol/B4: 7.43344  Sterimol/L: 15.3073 
 
 Surface and Volume Properties
  Accessible surface: 540.297  Positive charged surface: 397.791  Negative charged surface: 142.506  Volume: 282.75
  Hydrophobic surface: 190.64  Hydrophilic surface: 349.657
 
 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.