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


ENAMINE-ZINC05127991

 MMsINC code: MMs01590925
Type: Neutral
Formula: C16H12BrNO5
SMILES:   Brc1cc(ccc1)C(=O)\C=C\c1cc([N+](=O)[O-])c(O)c(OC)c1
InChI:   InChI=1/C16H12BrNO5/c1-23-15-8-10(7-13(16(15)20)18(21)22)5-6-14(19)11-3-2-4-12(17)9-11/h2-9,20H,1H3/b6-5+

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)=108.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.178 g/mol  logS: -5.53256  SlogP: 3.9676  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00407005  Sterimol/B1: 2.10739  Sterimol/B2: 2.36488  Sterimol/B3: 2.38401
  Sterimol/B4: 7.98984  Sterimol/L: 16.0519 
 
 Surface and Volume Properties
  Accessible surface: 577.06  Positive charged surface: 251.328  Negative charged surface: 325.732  Volume: 296.25
  Hydrophobic surface: 415.729  Hydrophilic surface: 161.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.