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


PUBCHEM-ZINC04990269

 MMsINC code: MMs03188047
Type: Ionized
Formula: C12H18NO2+
SMILES:   OC1CCC[NH+](C1)Cc1cc(O)ccc1
InChI:   InChI=1/C12H17NO2/c14-11-4-1-3-10(7-11)8-13-6-2-5-12(15)9-13/h1,3-4,7,12,14-15H,2,5-6,8-9H2/p+1/t12-/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)=34.8746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.281 g/mol  logS: -1.21983  SlogP: 0.1982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138394  Sterimol/B1: 2.40967  Sterimol/B2: 3.16479  Sterimol/B3: 4.07828
  Sterimol/B4: 4.88362  Sterimol/L: 13.199 
 
 Surface and Volume Properties
  Accessible surface: 438.096  Positive charged surface: 319.624  Negative charged surface: 118.472  Volume: 216.375
  Hydrophobic surface: 321.913  Hydrophilic surface: 116.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03188046
PUBCHEM-ZINC04990269