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


NCID-ZINC01726932

 MMsINC code: MMs02350591
Type: Neutral
Formula: C9H8BrNO4
SMILES:   BrC(C(OC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H8BrNO4/c1-15-9(12)8(10)6-2-4-7(5-3-6)11(13)14/h2-5,8H,1H3/t8-/m1/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)=65.7646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.07 g/mol  logS: -3.65037  SlogP: 2.2993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11921  Sterimol/B1: 2.38228  Sterimol/B2: 3.40437  Sterimol/B3: 4.1246
  Sterimol/B4: 6.16618  Sterimol/L: 13.1609 
 
 Surface and Volume Properties
  Accessible surface: 419.433  Positive charged surface: 180.816  Negative charged surface: 238.617  Volume: 200.625
  Hydrophobic surface: 227.008  Hydrophilic surface: 192.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.