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


CHEMBRIDGE-ZINC00302587

 MMsINC code: MMs00604276
Type: Neutral
Formula: C16H15NO3
SMILES:   O=C(c1cc(C)c(cc1)C)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C16H15NO3/c1-10-4-6-13(8-12(10)3)16(18)14-7-5-11(2)15(9-14)17(19)20/h4-9H,1-3H3

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)=102.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -5.35623  SlogP: 3.75106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527964  Sterimol/B1: 3.22987  Sterimol/B2: 3.57332  Sterimol/B3: 3.81542
  Sterimol/B4: 5.75237  Sterimol/L: 14.272 
 
 Surface and Volume Properties
  Accessible surface: 488.468  Positive charged surface: 238.261  Negative charged surface: 250.207  Volume: 259.625
  Hydrophobic surface: 388.062  Hydrophilic surface: 100.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.