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FDA-ZINC03831133

 MMsINC code: MMs01727035
Type: Neutral
Formula: C8H17NO5
SMILES:   OC1C(O)C(O)CN(CCO)C1CO
InChI:   InChI=1/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.226 g/mol  logS: 1.37543  SlogP: -3.2621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325664  Sterimol/B1: 2.64145  Sterimol/B2: 2.89689  Sterimol/B3: 3.95896
  Sterimol/B4: 6.07852  Sterimol/L: 10.0108 
 
 Surface and Volume Properties
  Accessible surface: 382.369  Positive charged surface: 333.753  Negative charged surface: 48.6158  Volume: 187.5
  Hydrophobic surface: 187.994  Hydrophilic surface: 194.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01727036
FDA-ZINC03831133