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PUBCHEM-ZINC05131852

 MMsINC code: MMs03206755
Type: Neutral
Formula: C7H15NO5
SMILES:   OC1C(O)C(NC(CO)C1O)CO
InChI:   InChI=1/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.199 g/mol  logS: 1.50638  SlogP: -3.6059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254371  Sterimol/B1: 3.24678  Sterimol/B2: 3.36997  Sterimol/B3: 4.30081
  Sterimol/B4: 4.83438  Sterimol/L: 10.2725 
 
 Surface and Volume Properties
  Accessible surface: 364.138  Positive charged surface: 291.614  Negative charged surface: 72.5246  Volume: 169.25
  Hydrophobic surface: 135.663  Hydrophilic surface: 228.475
 
 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


MMs03206756
PUBCHEM-ZINC05131852