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


IFLAB-ZINC03864988

 MMsINC code: MMs02005548
Type: Neutral
Formula: C21H21BrN2O4
SMILES:   Brc1ccc(cc1)C1=NN(C(=O)CCCC(O)=O)C(C1)c1ccccc1OC
InChI:   InChI=1/C21H21BrN2O4/c1-28-19-6-3-2-5-16(19)18-13-17(14-9-11-15(22)12-10-14)23-24(18)20(25)7-4-8-21(26)27/h2-3,5-6,9-12,18H,4,7-8,13H2,1H3,(H,26,27)/t18-/m1/s1

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)=86.8195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.313 g/mol  logS: -4.86394  SlogP: 4.4858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109187  Sterimol/B1: 2.26822  Sterimol/B2: 2.472  Sterimol/B3: 6.27308
  Sterimol/B4: 13.1467  Sterimol/L: 16.8645 
 
 Surface and Volume Properties
  Accessible surface: 697.204  Positive charged surface: 403.477  Negative charged surface: 293.727  Volume: 381.5
  Hydrophobic surface: 565.009  Hydrophilic surface: 132.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02005549
IFLAB-ZINC03864988