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PUBCHEM-ZINC06613640

 MMsINC code: MMs03818716
Type: Ionized
Formula: C6H16N2O2+2
SMILES:   OC1CC([NH3+])C([NH3+])CC1O
InChI:   InChI=1/C6H14N2O2/c7-3-1-5(9)6(10)2-4(3)8/h3-6,9-10H,1-2,7-8H2/p+2/t3-,4+,5+,6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.206 g/mol  logS: 0.92822  SlogP: -3.277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357743  Sterimol/B1: 2.5385  Sterimol/B2: 2.57091  Sterimol/B3: 3.97305
  Sterimol/B4: 5.22621  Sterimol/L: 8.68732 
 
 Surface and Volume Properties
  Accessible surface: 324.785  Positive charged surface: 291.292  Negative charged surface: 33.493  Volume: 145.5
  Hydrophobic surface: 138.627  Hydrophilic surface: 186.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03818715
PUBCHEM-ZINC06613640