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


CHEMDIV-ZINC04060967

 MMsINC code: MMs00924703
Type: Neutral
Formula: C18H17NO3
SMILES:   O1CCOC1(C)c1cc2c(noc2-c2ccc(cc2)C)cc1
InChI:   InChI=1/C18H17NO3/c1-12-3-5-13(6-4-12)17-15-11-14(7-8-16(15)19-22-17)18(2)20-9-10-21-18/h3-8,11H,9-10H2,1-2H3

Download   format file 
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)=101.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -5.53786  SlogP: 4.33422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787737  Sterimol/B1: 3.04476  Sterimol/B2: 3.6132  Sterimol/B3: 3.76647
  Sterimol/B4: 7.52996  Sterimol/L: 14.7346 
 
 Surface and Volume Properties
  Accessible surface: 539.895  Positive charged surface: 339.535  Negative charged surface: 196.064  Volume: 286.375
  Hydrophobic surface: 472.96  Hydrophilic surface: 66.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.