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AURORAFEINCHEMIE-ZINC02169822

 MMsINC code: MMs00451998
Type: Neutral
Formula: C9H16O6
SMILES:   O1C2OC(OC2C(O)C1C(O)CO)(C)C
InChI:   InChI=1/C9H16O6/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9/h4-8,10-12H,3H2,1-2H3/t4-,5-,6+,7+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.221 g/mol  logS: -0.29963  SlogP: -1.4231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140582  Sterimol/B1: 2.23612  Sterimol/B2: 2.82707  Sterimol/B3: 4.49755
  Sterimol/B4: 4.90961  Sterimol/L: 12.7891 
 
 Surface and Volume Properties
  Accessible surface: 410.115  Positive charged surface: 293.561  Negative charged surface: 116.554  Volume: 193.875
  Hydrophobic surface: 200.494  Hydrophilic surface: 209.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.