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SIAL-ZINC04544500

 MMsINC code: MMs03921827
Type: Neutral
Formula: C12H20N2O8
SMILES:   OC(C(O)C(O)CO)c1ncc(nc1)C(O)C(O)C(O)CO
InChI:   InChI=1/C12H20N2O8/c15-3-7(17)11(21)9(19)5-1-13-6(2-14-5)10(20)12(22)8(18)4-16/h1-2,7-12,15-22H,3-4H2/t7-,8-,9-,10+,11+,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.298 g/mol  logS: 2.49876  SlogP: -3.8374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642898  Sterimol/B1: 2.4946  Sterimol/B2: 3.22272  Sterimol/B3: 4.38546
  Sterimol/B4: 5.18311  Sterimol/L: 17.6667 
 
 Surface and Volume Properties
  Accessible surface: 541.864  Positive charged surface: 408.294  Negative charged surface: 133.57  Volume: 273.625
  Hydrophobic surface: 228.465  Hydrophilic surface: 313.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.