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


CHEMBRIDGE-ZINC02839036

 MMsINC code: MMs00723819
Type: Neutral
Formula: C13H21NO2
SMILES:   O(CCNC(CO)C)c1ccc(cc1C)C
InChI:   InChI=1/C13H21NO2/c1-10-4-5-13(11(2)8-10)16-7-6-14-12(3)9-15/h4-5,8,12,14-15H,6-7,9H2,1-3H3/t12-/m1/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)=53.6834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -1.96126  SlogP: 1.65264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566804  Sterimol/B1: 2.91408  Sterimol/B2: 3.53898  Sterimol/B3: 4.02793
  Sterimol/B4: 4.87146  Sterimol/L: 15.1052 
 
 Surface and Volume Properties
  Accessible surface: 495.945  Positive charged surface: 358.986  Negative charged surface: 136.959  Volume: 244
  Hydrophobic surface: 420.558  Hydrophilic surface: 75.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00723820
CHEMBRIDGE-ZINC02839036