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


NCID-ZINC01634319

 MMsINC code: MMs02278372
Type: Ionized
Formula: C11H18NO+
SMILES:   Oc1ccc(cc1)CCC([NH3+])CC
InChI:   InChI=1/C11H17NO/c1-2-10(12)6-3-9-4-7-11(13)8-5-9/h4-5,7-8,10,13H,2-3,6,12H2,1H3/p+1/t10-/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)=20.5834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -1.45568  SlogP: 1.34527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722342  Sterimol/B1: 2.73972  Sterimol/B2: 2.82748  Sterimol/B3: 3.71879
  Sterimol/B4: 4.44355  Sterimol/L: 14.0025 
 
 Surface and Volume Properties
  Accessible surface: 422.71  Positive charged surface: 302.779  Negative charged surface: 119.932  Volume: 201.5
  Hydrophobic surface: 298.063  Hydrophilic surface: 124.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02278371
NCID-ZINC01634319