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


ENAMINE-ZINC03304829

 MMsINC code: MMs01360500
Type: Neutral
Formula: C11H16N2O4
SMILES:   OC(C(N(C)C)CO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H16N2O4/c1-12(2)10(7-14)11(15)8-3-5-9(6-4-8)13(16)17/h3-6,10-11,14-15H,7H2,1-2H3/t10-,11+/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)=98.9153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.259 g/mol  logS: -1.64148  SlogP: 0.6462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151709  Sterimol/B1: 2.55529  Sterimol/B2: 2.63352  Sterimol/B3: 4.68945
  Sterimol/B4: 5.82502  Sterimol/L: 13.3509 
 
 Surface and Volume Properties
  Accessible surface: 432.011  Positive charged surface: 274.707  Negative charged surface: 157.304  Volume: 221.875
  Hydrophobic surface: 274.233  Hydrophilic surface: 157.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01360501
ENAMINE-ZINC03304829