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PUBCHEM-ZINC05443821

 MMsINC code: MMs03270471
Type: Neutral
Formula: C6H13NO5
SMILES:   O1C(CO)C(O)C(O)C(N)C1O
InChI:   InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.172 g/mol  logS: 1.35605  SlogP: -3.255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139663  Sterimol/B1: 2.85299  Sterimol/B2: 3.14359  Sterimol/B3: 3.7327
  Sterimol/B4: 4.16312  Sterimol/L: 10.5944 
 
 Surface and Volume Properties
  Accessible surface: 346.26  Positive charged surface: 261.967  Negative charged surface: 84.2929  Volume: 152
  Hydrophobic surface: 106.915  Hydrophilic surface: 239.345
 
 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


MMs03270472
PUBCHEM-ZINC05443821