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


CHEMDIV-ZINC00177588

 MMsINC code: MMs00835832
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC(O)CN(CC)CC)c1ccccc1CC=C
InChI:   InChI=1/C16H25NO2/c1-4-9-14-10-7-8-11-16(14)19-13-15(18)12-17(5-2)6-3/h4,7-8,10-11,15,18H,1,5-6,9,12-13H2,2-3H3/t15-/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)=71.6607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.94319  SlogP: 2.49657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922671  Sterimol/B1: 2.45949  Sterimol/B2: 3.22904  Sterimol/B3: 5.15787
  Sterimol/B4: 7.13198  Sterimol/L: 14.6002 
 
 Surface and Volume Properties
  Accessible surface: 557.049  Positive charged surface: 388.163  Negative charged surface: 168.886  Volume: 288.125
  Hydrophobic surface: 434.339  Hydrophilic surface: 122.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00835833
CHEMDIV-ZINC00177588