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


ACROSORGANICS-ZINC03861205

 MMsINC code: MMs00015777
Type: Neutral
Formula: C15H11NO3
SMILES:   O=C(\C=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H/b11-8+

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)=83.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.257 g/mol  logS: -4.75374  SlogP: 3.4909  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.82579e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.1033  Sterimol/B3: 3.17206
  Sterimol/B4: 5.33752  Sterimol/L: 16.4755 
 
 Surface and Volume Properties
  Accessible surface: 486.19  Positive charged surface: 195.326  Negative charged surface: 290.864  Volume: 238.625
  Hydrophobic surface: 366.769  Hydrophilic surface: 119.421
 
 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.