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PUBCHEM-ZINC06363158

 MMsINC code: MMs03687402
Type: Neutral
Formula: C11H17NO6
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(C(C)=C)C#N
InChI:   InChI=1/C11H17NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h6-11,13-16H,1,4H2,2H3/t6-,7+,8-,9-,10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.258 g/mol  logS: 0.01422  SlogP: -1.72882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139306  Sterimol/B1: 2.34086  Sterimol/B2: 4.46501  Sterimol/B3: 4.75249
  Sterimol/B4: 5.86444  Sterimol/L: 12.1865 
 
 Surface and Volume Properties
  Accessible surface: 477.176  Positive charged surface: 327.851  Negative charged surface: 149.325  Volume: 235.125
  Hydrophobic surface: 224.729  Hydrophilic surface: 252.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.