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


ENAMINE-ZINC05798253

 MMsINC code: MMs01640522
Type: Ionized
Formula: C20H18NO5-
SMILES:   o1c2c(nc1/C(=C/c1cccc(OCC)c1OC)/CC(=O)[O-])cccc2
InChI:   InChI=1/C20H19NO5/c1-3-25-17-10-6-7-13(19(17)24-2)11-14(12-18(22)23)20-21-15-8-4-5-9-16(15)26-20/h4-11H,3,12H2,1-2H3,(H,22,23)/p-1/b14-11+

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)=80.5225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.366 g/mol  logS: -4.66976  SlogP: 2.9157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738689  Sterimol/B1: 2.45962  Sterimol/B2: 3.60413  Sterimol/B3: 4.26442
  Sterimol/B4: 7.12459  Sterimol/L: 18.4276 
 
 Surface and Volume Properties
  Accessible surface: 614.547  Positive charged surface: 377.743  Negative charged surface: 236.805  Volume: 332.625
  Hydrophobic surface: 471.153  Hydrophilic surface: 143.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs01640521
ENAMINE-ZINC05798253