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


ACROSORGANICS-ZINC00155375

 MMsINC code: MMs00005144
Type: Ionized
Formula: C8H16NO2+
SMILES:   O(C(=O)C1[NH2+]CCCC1)CC
InChI:   InChI=1/C8H15NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h7,9H,2-6H2,1H3/p+1/t7-/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)=14.0289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.221 g/mol  logS: -0.82262  SlogP: -0.3346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742008  Sterimol/B1: 2.74035  Sterimol/B2: 3.14063  Sterimol/B3: 3.34205
  Sterimol/B4: 4.22777  Sterimol/L: 12.4354 
 
 Surface and Volume Properties
  Accessible surface: 378.594  Positive charged surface: 309.338  Negative charged surface: 69.2564  Volume: 169.375
  Hydrophobic surface: 282.809  Hydrophilic surface: 95.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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
  search links for this molecule:  
   
Parent related molecule:


MMs00005143
ACROSORGANICS-ZINC00155375