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PUBCHEM-ZINC03942373

 MMsINC code: MMs03084919
Type: Neutral
Formula: C11H17NO6
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC\C=C(\C#N)/C
InChI:   InChI=1/C11H17NO6/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-11,13-16H,3,5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=66.9185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.258 g/mol  logS: 0.00463  SlogP: -1.72722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737112  Sterimol/B1: 2.62523  Sterimol/B2: 4.66052  Sterimol/B3: 5.09255
  Sterimol/B4: 5.63422  Sterimol/L: 14.3696 
 
 Surface and Volume Properties
  Accessible surface: 493.843  Positive charged surface: 338.403  Negative charged surface: 155.44  Volume: 235.5
  Hydrophobic surface: 227.392  Hydrophilic surface: 266.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.