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


ACROSORGANICS-ZINC04262061

 MMsINC code: MMs00017185
Type: Ionized
Formula: C7H16NO+
SMILES:   OCC1CCCCC1[NH3+]
InChI:   InChI=1/C7H15NO/c8-7-4-2-1-3-6(7)5-9/h6-7,9H,1-5,8H2/p+1/t6-,7+/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)=11.4172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.211 g/mol  logS: -0.40067  SlogP: -0.2206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196319  Sterimol/B1: 2.40678  Sterimol/B2: 2.57805  Sterimol/B3: 3.21165
  Sterimol/B4: 5.86582  Sterimol/L: 9.38922 
 
 Surface and Volume Properties
  Accessible surface: 321.769  Positive charged surface: 274.52  Negative charged surface: 47.2491  Volume: 146.125
  Hydrophobic surface: 217.328  Hydrophilic surface: 104.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00017184
ACROSORGANICS-ZINC04262061