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


CHEMBRIDGE-ZINC02875579

 MMsINC code: MMs00731718
Type: Neutral
Formula: C13H21NO2
SMILES:   O(Cc1ccccc1)CCNCCOCC
InChI:   InChI=1/C13H21NO2/c1-2-15-10-8-14-9-11-16-12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3

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)=44.5503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -1.73787  SlogP: 2.0957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962048  Sterimol/B1: 2.48841  Sterimol/B2: 3.21455  Sterimol/B3: 4.77922
  Sterimol/B4: 6.40389  Sterimol/L: 15.0263 
 
 Surface and Volume Properties
  Accessible surface: 531.932  Positive charged surface: 411.059  Negative charged surface: 120.874  Volume: 248.125
  Hydrophobic surface: 482.085  Hydrophilic surface: 49.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00731719
CHEMBRIDGE-ZINC02875579