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PUBCHEM-ZINC06761032

 MMsINC code: MMs03854319
Type: Ionized
Formula: C6H16N2O+2
SMILES:   OC1CC([NH3+])CC([NH3+])C1
InChI:   InChI=1/C6H14N2O/c7-4-1-5(8)3-6(9)2-4/h4-6,9H,1-3,7-8H2/p+2/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.207 g/mol  logS: 0.52391  SlogP: -2.2478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267162  Sterimol/B1: 2.50836  Sterimol/B2: 2.67659  Sterimol/B3: 3.62585
  Sterimol/B4: 5.73445  Sterimol/L: 8.68101 
 
 Surface and Volume Properties
  Accessible surface: 321.666  Positive charged surface: 283.406  Negative charged surface: 38.2592  Volume: 141
  Hydrophobic surface: 146.378  Hydrophilic surface: 175.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03854318
PUBCHEM-ZINC06761032