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PUBCHEM-ZINC04095582

 MMsINC code: MMs03089438
Type: Neutral
Formula: C6H13NO5
SMILES:   OC1C(N)C(O)C(O)C(O)C1O
InChI:   InChI=1/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/t1-,2-,3+,4+,5-,6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.172 g/mol  logS: 1.58196  SlogP: -3.8682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162709  Sterimol/B1: 2.57359  Sterimol/B2: 3.2351  Sterimol/B3: 4.55105
  Sterimol/B4: 4.55666  Sterimol/L: 9.45937 
 
 Surface and Volume Properties
  Accessible surface: 339.303  Positive charged surface: 248.941  Negative charged surface: 90.3625  Volume: 150.625
  Hydrophobic surface: 81.3888  Hydrophilic surface: 257.9142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03089439
PUBCHEM-ZINC04095582