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PUBCHEM-ZINC05224385

 MMsINC code: MMs03225296
Type: Ionized
Formula: C8H19N2O5+
SMILES:   O1C(CO)C(O)C(O)C(O)C1NCC[NH3+]
InChI:   InChI=1/C8H18N2O5/c9-1-2-10-8-7(14)6(13)5(12)4(3-11)15-8/h4-8,10-14H,1-3,9H2/p+1/t4-,5+,6+,7+,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.249 g/mol  logS: 1.6135  SlogP: -4.3822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105078  Sterimol/B1: 2.67469  Sterimol/B2: 3.56791  Sterimol/B3: 3.73878
  Sterimol/B4: 5.71041  Sterimol/L: 12.2263 
 
 Surface and Volume Properties
  Accessible surface: 423.838  Positive charged surface: 345.911  Negative charged surface: 77.9269  Volume: 204.25
  Hydrophobic surface: 187.253  Hydrophilic surface: 236.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03225295
PUBCHEM-ZINC05224385