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NCID-ZINC05374441

 MMsINC code: MMs02456971
Type: Ionized
Formula: C7H18N2O3+2
SMILES:   O1C(C[NH3+])C(O)C([NH3+])CC1OC
InChI:   InChI=1/C7H16N2O3/c1-11-6-2-4(9)7(10)5(3-8)12-6/h4-7,10H,2-3,8-9H2,1H3/p+2/t4-,5-,6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.232 g/mol  logS: 0.76144  SlogP: -3.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148297  Sterimol/B1: 2.36116  Sterimol/B2: 2.9485  Sterimol/B3: 3.24065
  Sterimol/B4: 7.40527  Sterimol/L: 9.85083 
 
 Surface and Volume Properties
  Accessible surface: 379.763  Positive charged surface: 348.988  Negative charged surface: 30.7741  Volume: 175.375
  Hydrophobic surface: 202.292  Hydrophilic surface: 177.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Parent related molecule:


MMs02456970
NCID-ZINC05374441