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PUBCHEM-ZINC06468463

 MMsINC code: MMs03750086
Type: Neutral
Formula: C6H13NO4
SMILES:   O1C(C)C(N)C(O)C(O)C1O
InChI:   InChI=1/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 0.8263  SlogP: -2.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312057  Sterimol/B1: 3.24397  Sterimol/B2: 3.30033  Sterimol/B3: 4.00778
  Sterimol/B4: 4.70091  Sterimol/L: 8.86783 
 
 Surface and Volume Properties
  Accessible surface: 332.382  Positive charged surface: 259.778  Negative charged surface: 72.6041  Volume: 146.875
  Hydrophobic surface: 132.512  Hydrophilic surface: 199.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03750087
PUBCHEM-ZINC06468463