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PUBCHEM-ZINC06469298

 MMsINC code: MMs03750840
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6058 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: 0.226585  Sterimol/B1: 2.51369  Sterimol/B2: 3.05104  Sterimol/B3: 3.39131
  Sterimol/B4: 5.05187  Sterimol/L: 9.55367 
 
 Surface and Volume Properties
  Accessible surface: 330.878  Positive charged surface: 255.785  Negative charged surface: 75.0934  Volume: 146.5
  Hydrophobic surface: 127.155  Hydrophilic surface: 203.723
 
 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


MMs03750841
PUBCHEM-ZINC06469298