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PUBCHEM-ZINC05178944

 MMsINC code: MMs03221126
Type: Ionized
Formula: C6H17N2O4+
SMILES:   OC(C([O-])C[NH3+])C(O)C(O)C[NH3+]
InChI:   InChI=1/C6H15N2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9,11-12H,1-2,7-8H2/q-1/p+2/t3-,4+,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.5761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.212 g/mol  logS: 1.81416  SlogP: -4.648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071495  Sterimol/B1: 2.66545  Sterimol/B2: 2.70454  Sterimol/B3: 3.27348
  Sterimol/B4: 4.16184  Sterimol/L: 12.8108 
 
 Surface and Volume Properties
  Accessible surface: 373.959  Positive charged surface: 313.222  Negative charged surface: 60.7369  Volume: 169
  Hydrophobic surface: 124.213  Hydrophilic surface: 249.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 2
  Chiral centers: 4
 
 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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MMs03221125
PUBCHEM-ZINC05178944