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PUBCHEM-ZINC06293251

 MMsINC code: MMs03660754
Type: Ionized
Formula: C6H16N2O3+2
SMILES:   O1C(C[NH3+])C(O)CC([NH3+])C1O
InChI:   InChI=1/C6H14N2O3/c7-2-5-4(9)1-3(8)6(10)11-5/h3-6,9-10H,1-2,7-8H2/p+2/t3-,4+,5+,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.205 g/mol  logS: 1.10662  SlogP: -3.693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238085  Sterimol/B1: 2.56709  Sterimol/B2: 2.96419  Sterimol/B3: 4.02507
  Sterimol/B4: 5.56743  Sterimol/L: 9.65794 
 
 Surface and Volume Properties
  Accessible surface: 347.795  Positive charged surface: 317.29  Negative charged surface: 30.5056  Volume: 155.375
  Hydrophobic surface: 139.833  Hydrophilic surface: 207.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03660753
PUBCHEM-ZINC06293251