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PUBCHEM-ZINC05975951

 MMsINC code: MMs03471422
Type: Ionized
Formula: C6H16N2O2+2
SMILES:   OC1C([NH3+])CC([NH3+])CC1O
InChI:   InChI=1/C6H14N2O2/c7-3-1-4(8)6(10)5(9)2-3/h3-6,9-10H,1-2,7-8H2/p+2/t3-,4-,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6716 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: 0.21956  Sterimol/B1: 2.63812  Sterimol/B2: 2.84292  Sterimol/B3: 3.45148
  Sterimol/B4: 5.792  Sterimol/L: 9.33425 
 
 Surface and Volume Properties
  Accessible surface: 331.019  Positive charged surface: 291.307  Negative charged surface: 39.7116  Volume: 147.875
  Hydrophobic surface: 125.668  Hydrophilic surface: 205.351
 
 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:


MMs03471421
PUBCHEM-ZINC05975951