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


ENAMINE-ZINC04808212

MMsINC code: MMs01552546

Type: Neutral
Formula: C17H15BrClNO4
SMILES:   Brc1cc(C(OCC(=O)NC(C)c2ccc(Cl)cc2)=O)c(O)cc1
InChI:   InChI=1/C17H15BrClNO4/c1-10(11-2-5-13(19)6-3-11)20-16(22)9-24-17(23)14-8-12(18)4-7-15(14)21/h2-8,10,21H,9H2,1H3,(H,20,22)/t10-/m0/s1

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)=70.9522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.667 g/mol  logS: -5.49702  SlogP: 3.9378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389984  Sterimol/B1: 2.16031  Sterimol/B2: 4.19747  Sterimol/B3: 5.25169
  Sterimol/B4: 5.72355  Sterimol/L: 19.3558 
 
 Surface and Volume Properties
  Accessible surface: 632.878  Positive charged surface: 286.521  Negative charged surface: 346.357  Volume: 330.125
  Hydrophobic surface: 495.995  Hydrophilic surface: 136.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.