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


ENAMINE-ZINC04031275

 MMsINC code: MMs01530745
Type: Neutral
Formula: C17H27NO2
SMILES:   O(Cc1ccccc1)CC(O)CN1C(CCCC1C)C
InChI:   InChI=1/C17H27NO2/c1-14-7-6-8-15(2)18(14)11-17(19)13-20-12-16-9-4-3-5-10-16/h3-5,9-10,14-15,17,19H,6-8,11-13H2,1-2H3/t14-,15-,17+/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)=77.4517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -2.605  SlogP: 3.0934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707563  Sterimol/B1: 1.969  Sterimol/B2: 3.3194  Sterimol/B3: 3.81228
  Sterimol/B4: 6.66274  Sterimol/L: 16.6943 
 
 Surface and Volume Properties
  Accessible surface: 564.383  Positive charged surface: 392.452  Negative charged surface: 171.931  Volume: 300.25
  Hydrophobic surface: 478.339  Hydrophilic surface: 86.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01530746
ENAMINE-ZINC04031275