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NCID-ZINC04802120

 MMsINC code: MMs02407307
Type: Ionized
Formula: C6H15N2O5+
SMILES:   OC(C(O)C([NH3+])\C=N\O)C(O)CO
InChI:   InChI=1/C6H14N2O5/c7-3(1-8-13)5(11)6(12)4(10)2-9/h1,3-6,9-13H,2,7H2/p+1/b8-1+/t3-,4-,5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.195 g/mol  logS: 1.70488  SlogP: -3.8681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119814  Sterimol/B1: 3.00754  Sterimol/B2: 3.52605  Sterimol/B3: 3.57852
  Sterimol/B4: 4.42627  Sterimol/L: 11.7233 
 
 Surface and Volume Properties
  Accessible surface: 389.167  Positive charged surface: 296.187  Negative charged surface: 92.9791  Volume: 172
  Hydrophobic surface: 103.482  Hydrophilic surface: 285.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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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MMs02407306
NCID-ZINC04802120