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FDA-ZINC03831132

 MMsINC code: MMs01727034
Type: Ionized
Formula: C8H18NO5+
SMILES:   OC1C(O)C(O)C[NH+](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/p+1/t5-,6+,7+,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.234 g/mol  logS: 1.39982  SlogP: -4.6792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257013  Sterimol/B1: 2.72261  Sterimol/B2: 2.8811  Sterimol/B3: 4.00706
  Sterimol/B4: 6.14878  Sterimol/L: 10.6211 
 
 Surface and Volume Properties
  Accessible surface: 384.217  Positive charged surface: 319.839  Negative charged surface: 64.3776  Volume: 191.25
  Hydrophobic surface: 192.125  Hydrophilic surface: 192.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01727033
FDA-ZINC03831132