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


CHEMBRIDGE-ZINC02578333

 MMsINC code: MMs00712494
Type: Neutral
Formula: C17H27NO3
SMILES:   O(CC(O)CN1C(CCCC1C)C)c1cc(OC)ccc1
InChI:   InChI=1/C17H27NO3/c1-13-6-4-7-14(2)18(13)11-15(19)12-21-17-9-5-8-16(10-17)20-3/h5,8-10,13-15,19H,4,6-7,11-12H2,1-3H3/t13-,14-,15-/m0/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)=96.1938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.58956  SlogP: 2.6978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528966  Sterimol/B1: 2.0232  Sterimol/B2: 3.01576  Sterimol/B3: 5.10602
  Sterimol/B4: 5.77618  Sterimol/L: 18.2247 
 
 Surface and Volume Properties
  Accessible surface: 563.51  Positive charged surface: 415.631  Negative charged surface: 147.879  Volume: 303.5
  Hydrophobic surface: 482.571  Hydrophilic surface: 80.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00712495
CHEMBRIDGE-ZINC02578333