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


IFLAB-ZINC05258443

 MMsINC code: MMs02087529
Type: Neutral
Formula: C15H19BrN2O3
SMILES:   Brc1ccccc1NC(=O)CC(N1CCCCC1)C(O)=O
InChI:   InChI=1/C15H19BrN2O3/c16-11-6-2-3-7-12(11)17-14(19)10-13(15(20)21)18-8-4-1-5-9-18/h2-3,6-7,13H,1,4-5,8-10H2,(H,17,19)(H,20,21)/t13-/m0/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)=80.0075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.232 g/mol  logS: -3.20716  SlogP: 2.7168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927838  Sterimol/B1: 2.80732  Sterimol/B2: 3.20054  Sterimol/B3: 4.52128
  Sterimol/B4: 7.32017  Sterimol/L: 14.0404 
 
 Surface and Volume Properties
  Accessible surface: 537.702  Positive charged surface: 315.375  Negative charged surface: 222.328  Volume: 295.875
  Hydrophobic surface: 439.034  Hydrophilic surface: 98.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.