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


NCID-ZINC01588848

 MMsINC code: MMs02244282
Type: Ionized
Formula: C11H22NO+
SMILES:   OC1CCCC1[NH2+]C1CCCCC1
InChI:   InChI=1/C11H21NO/c13-11-8-4-7-10(11)12-9-5-2-1-3-6-9/h9-13H,1-8H2/p+1/t10-,11-/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)=25.2049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.303 g/mol  logS: -1.35584  SlogP: 0.7959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154641  Sterimol/B1: 3.48624  Sterimol/B2: 3.6314  Sterimol/B3: 3.85442
  Sterimol/B4: 4.14675  Sterimol/L: 12.6366 
 
 Surface and Volume Properties
  Accessible surface: 416.865  Positive charged surface: 345.838  Negative charged surface: 71.0274  Volume: 206.875
  Hydrophobic surface: 356.553  Hydrophilic surface: 60.312
 
 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:


MMs02244281
NCID-ZINC01588848