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PUBCHEM-ZINC01532872

 MMsINC code: MMs02813777
Type: Ionized
Formula: C6H15N2O2+
SMILES:   O=C([O-])CC([NH3+])CCC[NH3+]
InChI:   InChI=1/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-29.6533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: 0.53377  SlogP: -3.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803038  Sterimol/B1: 2.62323  Sterimol/B2: 3.06235  Sterimol/B3: 3.25281
  Sterimol/B4: 3.5206  Sterimol/L: 12.359 
 
 Surface and Volume Properties
  Accessible surface: 354.564  Positive charged surface: 280.136  Negative charged surface: 74.4282  Volume: 152
  Hydrophobic surface: 137.179  Hydrophilic surface: 217.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs02813776
PUBCHEM-ZINC01532872