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


CHEMBRIDGE-ZINC00267473

 MMsINC code: MMs00599018
Type: Neutral
Formula: C13H17NO2
SMILES:   O1N=C(CC1(O)C(C)(C)C)c1ccccc1
InChI:   InChI=1/C13H17NO2/c1-12(2,3)13(15)9-11(14-16-13)10-7-5-4-6-8-10/h4-8,15H,9H2,1-3H3/t13-/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)=62.3691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.73404  SlogP: 2.5457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919573  Sterimol/B1: 1.969  Sterimol/B2: 3.77956  Sterimol/B3: 3.88347
  Sterimol/B4: 5.39228  Sterimol/L: 13.8673 
 
 Surface and Volume Properties
  Accessible surface: 438.052  Positive charged surface: 260.315  Negative charged surface: 177.737  Volume: 226
  Hydrophobic surface: 318.551  Hydrophilic surface: 119.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.