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


PUBCHEM-ZINC00002610

 MMsINC code: MMs02625618
Type: Ionized
Formula: C13H15N2O2+
SMILES:   O1c2c(COC1)cccc2C(C)c1[nH+]c[nH]c1
InChI:   InChI=1/C13H14N2O2/c1-9(12-5-14-7-15-12)11-4-2-3-10-6-16-8-17-13(10)11/h2-5,7,9H,6,8H2,1H3,(H,14,15)/p+1/t9-/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)=38.1929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.275 g/mol  logS: -2.14325  SlogP: 2.1135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204611  Sterimol/B1: 2.11514  Sterimol/B2: 3.01894  Sterimol/B3: 4.58047
  Sterimol/B4: 6.54421  Sterimol/L: 11.3704 
 
 Surface and Volume Properties
  Accessible surface: 439.202  Positive charged surface: 350.359  Negative charged surface: 88.8435  Volume: 226.625
  Hydrophobic surface: 286.909  Hydrophilic surface: 152.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02625617
PUBCHEM-ZINC00002610