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NCID-ZINC04787856

 MMsINC code: MMs02406189
Type: Ionized
Formula: C6H14NO5+
SMILES:   O1C(C[NH3+])C(O)C(O)C(O)C1O
InChI:   InChI=1/C6H13NO5/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-6,8-11H,1,7H2/p+1/t2-,3-,4+,5+,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.18 g/mol  logS: 1.38044  SlogP: -3.9718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171626  Sterimol/B1: 2.81017  Sterimol/B2: 3.36894  Sterimol/B3: 3.72975
  Sterimol/B4: 5.42843  Sterimol/L: 9.66982 
 
 Surface and Volume Properties
  Accessible surface: 350.693  Positive charged surface: 282.059  Negative charged surface: 68.6335  Volume: 154.375
  Hydrophobic surface: 111.317  Hydrophilic surface: 239.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02406188
NCID-ZINC04787856