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


NCID-ZINC01750365

 MMsINC code: MMs02361931
Type: Neutral
Formula: C16H17NO4
SMILES:   O(CCCCOc1ccccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H17NO4/c18-17(19)14-7-6-10-16(13-14)21-12-5-4-11-20-15-8-2-1-3-9-15/h1-3,6-10,13H,4-5,11-12H2

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)=74.0359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -4.47375  SlogP: 3.8328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00674937  Sterimol/B1: 2.37494  Sterimol/B2: 2.3769  Sterimol/B3: 3.92233
  Sterimol/B4: 4.82  Sterimol/L: 20.0288 
 
 Surface and Volume Properties
  Accessible surface: 567.157  Positive charged surface: 305.537  Negative charged surface: 261.62  Volume: 275.375
  Hydrophobic surface: 470.074  Hydrophilic surface: 97.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.