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


NCID-ZINC01705954

 MMsINC code: MMs02334397
Type: Neutral
Formula: C14H8BrNO3
SMILES:   Brc1cc-2c(cc1N)C(=O)c1c-2c(ccc1)C(O)=O
InChI:   InChI=1/C14H8BrNO3/c15-10-4-8-9(5-11(10)16)13(17)6-2-1-3-7(12(6)8)14(18)19/h1-5H,16H2,(H,18,19)

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)=85.5194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.126 g/mol  logS: -5.01924  SlogP: 2.9409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00775772  Sterimol/B1: 2.4877  Sterimol/B2: 2.61198  Sterimol/B3: 4.00706
  Sterimol/B4: 6.40463  Sterimol/L: 12.6824 
 
 Surface and Volume Properties
  Accessible surface: 453.079  Positive charged surface: 198.216  Negative charged surface: 243.865  Volume: 239.75
  Hydrophobic surface: 277.218  Hydrophilic surface: 175.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02334398
NCID-ZINC01705954