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PUBCHEM-ZINC06613669

 MMsINC code: MMs03818749
Type: Ionized
Formula: C6H15N2O2+
SMILES:   OC1CC(N)C([NH3+])CC1O
InChI:   InChI=1/C6H14N2O2/c7-3-1-5(9)6(10)2-4(3)8/h3-6,9-10H,1-2,7-8H2/p+1/t3-,4+,5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: 0.90383  SlogP: -2.5602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257498  Sterimol/B1: 2.52407  Sterimol/B2: 2.55536  Sterimol/B3: 3.58789
  Sterimol/B4: 5.2067  Sterimol/L: 9.28563 
 
 Surface and Volume Properties
  Accessible surface: 320.706  Positive charged surface: 270.812  Negative charged surface: 49.894  Volume: 143.75
  Hydrophobic surface: 135.086  Hydrophilic surface: 185.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03818748
PUBCHEM-ZINC06613669