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PUBCHEM-ZINC05224393

 MMsINC code: MMs03225301
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)=50.1406 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: 0.0839732  Sterimol/B1: 2.7134  Sterimol/B2: 3.45543  Sterimol/B3: 4.15198
  Sterimol/B4: 5.74292  Sterimol/L: 12.2209 
 
 Surface and Volume Properties
  Accessible surface: 429.993  Positive charged surface: 352.927  Negative charged surface: 77.0658  Volume: 202.375
  Hydrophobic surface: 180.259  Hydrophilic surface: 249.734
 
 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:


MMs03225300
PUBCHEM-ZINC05224393