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


NCID-ZINC01556075

 MMsINC code: MMs02219636
Type: Neutral
Formula: C16H17NO2
SMILES:   O=[N+]([O-])c1ccc(cc1)CCCCc1ccccc1
InChI:   InChI=1/C16H17NO2/c18-17(19)16-12-10-15(11-13-16)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-13H,4-5,8-9H2

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)=60.7514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -5.69685  SlogP: 4.16014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310655  Sterimol/B1: 2.89655  Sterimol/B2: 3.30218  Sterimol/B3: 3.61763
  Sterimol/B4: 3.61805  Sterimol/L: 17.7863 
 
 Surface and Volume Properties
  Accessible surface: 521.119  Positive charged surface: 271.291  Negative charged surface: 249.828  Volume: 258
  Hydrophobic surface: 437.868  Hydrophilic surface: 83.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.