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NCID-ZINC05017678

 MMsINC code: MMs02428720
Type: Neutral
Formula: C9H16O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC=C
InChI:   InChI=1/C9H16O6/c1-2-3-14-9-8(13)7(12)6(11)5(4-10)15-9/h2,5-13H,1,3-4H2/t5-,6+,7+,8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.221 g/mol  logS: 0.40854  SlogP: -2.0111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959781  Sterimol/B1: 2.81124  Sterimol/B2: 3.52144  Sterimol/B3: 5.05921
  Sterimol/B4: 5.29686  Sterimol/L: 12.1712 
 
 Surface and Volume Properties
  Accessible surface: 435.311  Positive charged surface: 313.128  Negative charged surface: 122.184  Volume: 199
  Hydrophobic surface: 194.283  Hydrophilic surface: 241.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.