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


NCID-ZINC01704528

 MMsINC code: MMs02333296
Type: Neutral
Formula: C17H18O2
SMILES:   O1CCCOC(C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H18O2/c1-3-8-14(9-4-1)16-17(19-13-7-12-18-16)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2/t16-,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)=97.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.329 g/mol  logS: -3.76223  SlogP: 4.0969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206685  Sterimol/B1: 2.54562  Sterimol/B2: 3.25978  Sterimol/B3: 4.29841
  Sterimol/B4: 7.11354  Sterimol/L: 11.7958 
 
 Surface and Volume Properties
  Accessible surface: 456.289  Positive charged surface: 321.136  Negative charged surface: 135.154  Volume: 258.875
  Hydrophobic surface: 444.254  Hydrophilic surface: 12.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.