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NCID-ZINC04428966

 MMsINC code: MMs02387137
Type: Neutral
Formula: C12H20O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)=O
InChI:   InChI=1/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4+,5+,6+,7+,8-,9+,10-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.281 g/mol  logS: 0.95538  SlogP: -5.189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213963  Sterimol/B1: 2.68007  Sterimol/B2: 3.07705  Sterimol/B3: 5.09582
  Sterimol/B4: 6.81717  Sterimol/L: 12.2442 
 
 Surface and Volume Properties
  Accessible surface: 507.075  Positive charged surface: 392.447  Negative charged surface: 114.628  Volume: 274
  Hydrophobic surface: 201.801  Hydrophilic surface: 305.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  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.