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


MAYBRIDGE-ZINC01045865

 MMsINC code: MMs02156192
Type: Neutral
Formula: C18H20BrNO4
SMILES:   Brc1ccc(OC)cc1C(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H20BrNO4/c1-22-13-5-6-15(19)14(11-13)18(21)20-9-8-12-4-7-16(23-2)17(10-12)24-3/h4-7,10-11H,8-9H2,1-3H3,(H,20,21)

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)=105.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.265 g/mol  logS: -4.60191  SlogP: 3.44737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701176  Sterimol/B1: 2.51751  Sterimol/B2: 4.29789  Sterimol/B3: 5.09563
  Sterimol/B4: 7.8094  Sterimol/L: 18.9334 
 
 Surface and Volume Properties
  Accessible surface: 637.472  Positive charged surface: 432.216  Negative charged surface: 205.256  Volume: 337.125
  Hydrophobic surface: 580.207  Hydrophilic surface: 57.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.