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


KEYORGANICS-ZINC01398650

 MMsINC code: MMs02105014
Type: Neutral
Formula: C19H19NO5
SMILES:   O(CC(OCC)=O)c1cc2n3c(C=CC=C3)c(c2cc1)C(OCC)=O
InChI:   InChI=1/C19H19NO5/c1-3-23-17(21)12-25-13-8-9-14-16(11-13)20-10-6-5-7-15(20)18(14)19(22)24-4-2/h5-11H,3-4,12H2,1-2H3

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)=78.8356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.363 g/mol  logS: -4.1172  SlogP: 3.2574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0210443  Sterimol/B1: 3.14871  Sterimol/B2: 3.77004  Sterimol/B3: 4.72639
  Sterimol/B4: 7.79864  Sterimol/L: 18.4803 
 
 Surface and Volume Properties
  Accessible surface: 640.642  Positive charged surface: 381.893  Negative charged surface: 252.779  Volume: 321.25
  Hydrophobic surface: 507.05  Hydrophilic surface: 133.592
 
 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.