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


AURORAFEINCHEMIE-ZINC04062001

 MMsINC code: MMs00464942
Type: Neutral
Formula: C14H18N2O5
SMILES:   OC(=O)c1cc(NC(=O)NC(C(CC)C)C(O)=O)ccc1
InChI:   InChI=1/C14H18N2O5/c1-3-8(2)11(13(19)20)16-14(21)15-10-6-4-5-9(7-10)12(17)18/h4-8,11H,3H2,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21)/t8-,11+/m1/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)=40.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.307 g/mol  logS: -2.6394  SlogP: 2.0056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128169  Sterimol/B1: 2.29165  Sterimol/B2: 2.77192  Sterimol/B3: 5.83381
  Sterimol/B4: 6.68112  Sterimol/L: 14.5324 
 
 Surface and Volume Properties
  Accessible surface: 535.798  Positive charged surface: 324.307  Negative charged surface: 211.491  Volume: 268.25
  Hydrophobic surface: 274.467  Hydrophilic surface: 261.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00464943
AURORAFEINCHEMIE-ZINC04062001