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


CHEMBRIDGE-ZINC02880329

 MMsINC code: MMs00733404
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CCCCCCN1CCCCC1)c1ccccc1OC
InChI:   InChI=1/C18H29NO2/c1-20-17-11-5-6-12-18(17)21-16-10-3-2-7-13-19-14-8-4-9-15-19/h5-6,11-12H,2-4,7-10,13-16H2,1H3

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)=53.4276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -2.94476  SlogP: 4.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191085  Sterimol/B1: 2.56015  Sterimol/B2: 2.80317  Sterimol/B3: 3.5886
  Sterimol/B4: 7.22802  Sterimol/L: 19.6593 
 
 Surface and Volume Properties
  Accessible surface: 625.288  Positive charged surface: 507.425  Negative charged surface: 117.863  Volume: 319
  Hydrophobic surface: 609.952  Hydrophilic surface: 15.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00733405
CHEMBRIDGE-ZINC02880329