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PUBCHEM-ZINC03870070

 MMsINC code: MMs03079206
Type: Neutral
Formula: C8H16N2O5
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1N
InChI:   InChI=1/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5+,6+,7+,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.225 g/mol  logS: 0.97358  SlogP: -3.1112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323901  Sterimol/B1: 2.43947  Sterimol/B2: 2.86221  Sterimol/B3: 5.13686
  Sterimol/B4: 5.62807  Sterimol/L: 11.8298 
 
 Surface and Volume Properties
  Accessible surface: 411.706  Positive charged surface: 308.059  Negative charged surface: 103.647  Volume: 194.125
  Hydrophobic surface: 182.581  Hydrophilic surface: 229.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.