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


NCID-ZINC05664815

 MMsINC code: MMs02485391
Type: Ionized
Formula: C12H24NO2+
SMILES:   O(C(=O)C([NH+]1CCCCCC1C)C)CC
InChI:   InChI=1/C12H23NO2/c1-4-15-12(14)11(3)13-9-7-5-6-8-10(13)2/h10-11H,4-9H2,1-3H3/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)=42.6464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.329 g/mol  logS: -1.80976  SlogP: 0.7854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130174  Sterimol/B1: 3.18518  Sterimol/B2: 3.9742  Sterimol/B3: 4.14012
  Sterimol/B4: 4.73121  Sterimol/L: 13.9121 
 
 Surface and Volume Properties
  Accessible surface: 456.425  Positive charged surface: 357.883  Negative charged surface: 98.5418  Volume: 239.25
  Hydrophobic surface: 374.457  Hydrophilic surface: 81.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02485390
NCID-ZINC05664815