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


CHEMDIV-ZINC04143541

 MMsINC code: MMs00929179
Type: Neutral
Formula: C18H16BrNO4
SMILES:   Brc1c2c3c(cc1)C(=O)N(CCCCCC(O)=O)C(=O)c3ccc2
InChI:   InChI=1/C18H16BrNO4/c19-14-9-8-13-16-11(14)5-4-6-12(16)17(23)20(18(13)24)10-3-1-2-7-15(21)22/h4-6,8-9H,1-3,7,10H2,(H,21,22)

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)=44.5381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.233 g/mol  logS: -5.38607  SlogP: 3.8433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512728  Sterimol/B1: 2.43863  Sterimol/B2: 3.53356  Sterimol/B3: 3.98534
  Sterimol/B4: 7.24091  Sterimol/L: 18.9282 
 
 Surface and Volume Properties
  Accessible surface: 581.289  Positive charged surface: 301.966  Negative charged surface: 268.252  Volume: 316.5
  Hydrophobic surface: 421.714  Hydrophilic surface: 159.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00929180
CHEMDIV-ZINC04143541