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


PUBCHEM-ZINC03752573

 MMsINC code: MMs03070306
Type: Neutral
Formula: C17H12BrNO4
SMILES:   Brc1cc(ccc1)-c1[nH]c2c(cc(cc2)C(O)=O)c1CC(O)=O
InChI:   InChI=1/C17H12BrNO4/c18-11-3-1-2-9(6-11)16-13(8-15(20)21)12-7-10(17(22)23)4-5-14(12)19-16/h1-7,19H,8H2,(H,20,21)(H,22,23)

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)=52.5822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.19 g/mol  logS: -5.16062  SlogP: 3.92267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407287  Sterimol/B1: 2.45685  Sterimol/B2: 2.77427  Sterimol/B3: 3.83473
  Sterimol/B4: 7.5618  Sterimol/L: 15.9719 
 
 Surface and Volume Properties
  Accessible surface: 540.864  Positive charged surface: 248.748  Negative charged surface: 288.375  Volume: 296.375
  Hydrophobic surface: 347.254  Hydrophilic surface: 193.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs03070307
PUBCHEM-ZINC03752573