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


ASINEX-ZINC04870933

 MMsINC code: MMs00390768
Type: Tautomer
Formula: C17H21NO5
SMILES:   O(CC)c1ccc(cc1)C\1N(CCOC)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C17H21NO5/c1-4-23-13-7-5-12(6-8-13)15-14(11(2)19)16(20)17(21)18(15)9-10-22-3/h5-8,15,19H,4,9-10H2,1-3H3/b14-11-/t15-/m0/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)=87.5434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.357 g/mol  logS: -2.62229  SlogP: 2.1116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122697  Sterimol/B1: 3.07709  Sterimol/B2: 4.1512  Sterimol/B3: 4.30024
  Sterimol/B4: 7.82748  Sterimol/L: 16.305 
 
 Surface and Volume Properties
  Accessible surface: 571.173  Positive charged surface: 397.272  Negative charged surface: 173.902  Volume: 307.875
  Hydrophobic surface: 421.062  Hydrophilic surface: 150.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00390765
ASINEX-ZINC04870933