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NCID-ZINC04533422

 MMsINC code: MMs02390132
Type: Neutral
Formula: C13H18N2O6
SMILES:   OC(C(O)C(O)C(O)C(O)CO)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C13H18N2O6/c16-5-8(17)9(18)10(19)11(20)12(21)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-21H,5H2,(H,14,15)/t8-,9-,10-,11+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.295 g/mol  logS: -0.39472  SlogP: -1.8723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05783  Sterimol/B1: 2.92773  Sterimol/B2: 4.09357  Sterimol/B3: 4.20038
  Sterimol/B4: 4.32538  Sterimol/L: 17.4008 
 
 Surface and Volume Properties
  Accessible surface: 518.284  Positive charged surface: 334.034  Negative charged surface: 184.25  Volume: 262
  Hydrophobic surface: 273.099  Hydrophilic surface: 245.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.