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PUBCHEM-ZINC06486884

 MMsINC code: MMs03761697
Type: Ionized
Formula: C8H18N3O4+
SMILES:   OC(C(NC(=O)C([NH3+])C)CO)C(N)C=O
InChI:   InChI=1/C8H17N3O4/c1-4(9)8(15)11-6(3-13)7(14)5(10)2-12/h2,4-7,13-14H,3,9-10H2,1H3,(H,11,15)/p+1/t4-,5+,6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.249 g/mol  logS: 0.92388  SlogP: -4.019  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168531  Sterimol/B1: 2.33726  Sterimol/B2: 4.57836  Sterimol/B3: 4.64558
  Sterimol/B4: 4.6737  Sterimol/L: 11.7428 
 
 Surface and Volume Properties
  Accessible surface: 436.198  Positive charged surface: 332.287  Negative charged surface: 103.911  Volume: 206
  Hydrophobic surface: 152.903  Hydrophilic surface: 283.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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MMs03761696
PUBCHEM-ZINC06486884