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PUBCHEM-ZINC05829761

 MMsINC code: MMs03404748
Type: Ionized
Formula: C4H14N2O2+2
SMILES:   OCC([NH3+])C([NH3+])CO
InChI:   InChI=1/C4H12N2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2,5-6H2/p+2/t3-,4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.168 g/mol  logS: 1.4806  SlogP: -3.808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121457  Sterimol/B1: 2.81226  Sterimol/B2: 2.83924  Sterimol/B3: 2.97419
  Sterimol/B4: 4.40813  Sterimol/L: 10.1541 
 
 Surface and Volume Properties
  Accessible surface: 312.733  Positive charged surface: 282.441  Negative charged surface: 30.2912  Volume: 124.125
  Hydrophobic surface: 105.623  Hydrophilic surface: 207.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03404747
PUBCHEM-ZINC05829761