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PUBCHEM-ZINC05849790

 MMsINC code: MMs03416072
Type: Ionized
Formula: C6H16N2O2+2
SMILES:   O1C(O)C([NH3+])CCC1C[NH3+]
InChI:   InChI=1/C6H14N2O2/c7-3-4-1-2-5(8)6(9)10-4/h4-6,9H,1-3,7-8H2/p+2/t4-,5+,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.206 g/mol  logS: 0.70231  SlogP: -2.6638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116467  Sterimol/B1: 2.30021  Sterimol/B2: 2.83855  Sterimol/B3: 3.07921
  Sterimol/B4: 5.443  Sterimol/L: 10.553 
 
 Surface and Volume Properties
  Accessible surface: 345.344  Positive charged surface: 319.504  Negative charged surface: 25.8395  Volume: 150.125
  Hydrophobic surface: 159.592  Hydrophilic surface: 185.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs03416071
PUBCHEM-ZINC05849790