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


CHEMBRIDGE-ZINC04482846

 MMsINC code: MMs00770191
Type: Neutral
Formula: C14H19NO3
SMILES:   O(CC)c1ccc(N\C(=C\C(OCC)=O)\C)cc1
InChI:   InChI=1/C14H19NO3/c1-4-17-13-8-6-12(7-9-13)15-11(3)10-14(16)18-5-2/h6-10,15H,4-5H2,1-3H3/b11-10-

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)=72.2233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -2.87304  SlogP: 2.9641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884121  Sterimol/B1: 2.48869  Sterimol/B2: 2.91566  Sterimol/B3: 5.24492
  Sterimol/B4: 6.72662  Sterimol/L: 16.7694 
 
 Surface and Volume Properties
  Accessible surface: 532.641  Positive charged surface: 366.121  Negative charged surface: 166.52  Volume: 254.75
  Hydrophobic surface: 432.771  Hydrophilic surface: 99.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00770192
CHEMBRIDGE-ZINC04482846