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PUBCHEM-ZINC04097533

 MMsINC code: MMs03090477
Type: Neutral
Formula: C11H17NO7
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC\C=C(/C#N)\CO
InChI:   InChI=1/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1+/t7-,8-,9+,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=67.0371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.257 g/mol  logS: 0.21453  SlogP: -2.75482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080781  Sterimol/B1: 3.55686  Sterimol/B2: 4.62313  Sterimol/B3: 5.14891
  Sterimol/B4: 5.15069  Sterimol/L: 14.2252 
 
 Surface and Volume Properties
  Accessible surface: 510.435  Positive charged surface: 365.213  Negative charged surface: 145.222  Volume: 242.25
  Hydrophobic surface: 184.783  Hydrophilic surface: 325.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.