logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC03594229

 MMsINC code: MMs02380797
Type: Ionized
Formula: C6H14NO2+
SMILES:   OC1C([NH3+])CCCC1O
InChI:   InChI=1/C6H13NO2/c7-4-2-1-3-5(8)6(4)9/h4-6,8-9H,1-3,7H2/p+1/t4-,5+,6-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=17.3607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.183 g/mol  logS: 0.39342  SlogP: -1.4974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22782  Sterimol/B1: 2.38686  Sterimol/B2: 2.9241  Sterimol/B3: 3.00166
  Sterimol/B4: 5.23481  Sterimol/L: 8.798 
 
 Surface and Volume Properties
  Accessible surface: 310.087  Positive charged surface: 264.076  Negative charged surface: 46.0113  Volume: 131.5
  Hydrophobic surface: 172.757  Hydrophilic surface: 137.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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
  search links for this molecule:  
   
Parent related molecule:


MMs02380796
NCID-ZINC03594229