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PUBCHEM-ZINC06761013

 MMsINC code: MMs03854293
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)=34.346 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: 0.230641  Sterimol/B1: 2.28637  Sterimol/B2: 3.06327  Sterimol/B3: 3.54919
  Sterimol/B4: 5.60042  Sterimol/L: 9.6688 
 
 Surface and Volume Properties
  Accessible surface: 340.585  Positive charged surface: 310.195  Negative charged surface: 30.3899  Volume: 150
  Hydrophobic surface: 153.653  Hydrophilic surface: 186.932
 
 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:


MMs03854292
PUBCHEM-ZINC06761013