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


PUBCHEM-ZINC01998660

 MMsINC code: MMs02841069
Type: Ionized
Formula: C11H18NO+
SMILES:   OC(C([NH2+]C)CC)c1ccccc1
InChI:   InChI=1/C11H17NO/c1-3-10(12-2)11(13)9-7-5-4-6-8-9/h4-8,10-13H,3H2,1-2H3/p+1/t10-,11+/m0/s1

Download   format file 
Drug Similarity  |  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)=43.5864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -1.42743  SlogP: 0.7873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170778  Sterimol/B1: 2.68899  Sterimol/B2: 3.07661  Sterimol/B3: 3.91303
  Sterimol/B4: 5.00689  Sterimol/L: 12.5393 
 
 Surface and Volume Properties
  Accessible surface: 407.253  Positive charged surface: 294.46  Negative charged surface: 112.793  Volume: 205.125
  Hydrophobic surface: 306.552  Hydrophilic surface: 100.701
 
 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:


MMs02841068
PUBCHEM-ZINC01998660