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


ENAMINE-ZINC06590286

 MMsINC code: MMs01681451
Type: Neutral
Formula: C19H19N3O7
SMILES:   O(C)c1ccc([N+](=O)[O-])cc1NC(CC(=O)Nc1cc(ccc1)C(=O)C)C(O)=O
InChI:   InChI=1/C19H19N3O7/c1-11(23)12-4-3-5-13(8-12)20-18(24)10-16(19(25)26)21-15-9-14(22(27)28)6-7-17(15)29-2/h3-9,16,21H,10H2,1-2H3,(H,20,24)(H,25,26)/t16-/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)=132.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.375 g/mol  logS: -4.20841  SlogP: 2.6999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147495  Sterimol/B1: 2.3951  Sterimol/B2: 4.68777  Sterimol/B3: 5.54734
  Sterimol/B4: 9.07343  Sterimol/L: 14.975 
 
 Surface and Volume Properties
  Accessible surface: 661.656  Positive charged surface: 375.237  Negative charged surface: 286.42  Volume: 351.125
  Hydrophobic surface: 409.248  Hydrophilic surface: 252.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   

Ions/Tautomers related molecules


MMs01681452
ENAMINE-ZINC06590286