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


ENAMINE-ZINC03497254

 MMsINC code: MMs01474452
Type: Neutral
Formula: C21H21NO5
SMILES:   o1nc(-c2ccccc2)c(C(OCCOc2ccc(OCC)cc2)=O)c1C
InChI:   InChI=1/C21H21NO5/c1-3-24-17-9-11-18(12-10-17)25-13-14-26-21(23)19-15(2)27-22-20(19)16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3

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)=98.7198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -5.34384  SlogP: 4.28452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561315  Sterimol/B1: 2.7647  Sterimol/B2: 5.02259  Sterimol/B3: 5.15243
  Sterimol/B4: 7.39421  Sterimol/L: 19.2035 
 
 Surface and Volume Properties
  Accessible surface: 680.924  Positive charged surface: 396.21  Negative charged surface: 284.714  Volume: 351.875
  Hydrophobic surface: 589.146  Hydrophilic surface: 91.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.