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


BACHEM-ZINC02516160

 MMsINC code: MMs00483270
Type: Neutral
Formula: C16H21N3O7
SMILES:   O(C(=O)C(NC(OC(C)(C)C)=O)CCC(=O)N)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H21N3O7/c1-16(2,3)26-15(22)18-12(8-9-13(17)20)14(21)25-11-6-4-10(5-7-11)19(23)24/h4-7,12H,8-9H2,1-3H3,(H2,17,20)(H,18,22)/t12-/m1/s1

Download   format file 
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)=80.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.358 g/mol  logS: -4.11454  SlogP: 1.659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610662  Sterimol/B1: 3.51779  Sterimol/B2: 3.90357  Sterimol/B3: 4.7175
  Sterimol/B4: 6.84793  Sterimol/L: 17.6163 
 
 Surface and Volume Properties
  Accessible surface: 624.633  Positive charged surface: 356.057  Negative charged surface: 268.576  Volume: 325.875
  Hydrophobic surface: 324.915  Hydrophilic surface: 299.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.