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


CHEMBRIDGE-ZINC03001986

 MMsINC code: MMs00750378
Type: Neutral
Formula: C17H27NO3
SMILES:   O(CCOCCN1CCCCC1)c1ccc(OCC)cc1
InChI:   InChI=1/C17H27NO3/c1-2-20-16-6-8-17(9-7-16)21-15-14-19-13-12-18-10-4-3-5-11-18/h6-9H,2-5,10-15H2,1H3

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)=66.3336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.60753  SlogP: 2.9666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709628  Sterimol/B1: 3.18553  Sterimol/B2: 3.68558  Sterimol/B3: 4.26644
  Sterimol/B4: 6.50536  Sterimol/L: 18.2197 
 
 Surface and Volume Properties
  Accessible surface: 617.77  Positive charged surface: 489.928  Negative charged surface: 127.842  Volume: 310.75
  Hydrophobic surface: 579.269  Hydrophilic surface: 38.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00750379
CHEMBRIDGE-ZINC03001986