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


IBS-ZINC02115277

 MMsINC code: MMs01788557
Type: Neutral
Formula: C14H19BrN2O5
SMILES:   Brc1ccc(NC2OC(CO)C(O)C(O)C2NC(=O)C)cc1
InChI:   InChI=1/C14H19BrN2O5/c1-7(19)16-11-13(21)12(20)10(6-18)22-14(11)17-9-4-2-8(15)3-5-9/h2-5,10-14,17-18,20-21H,6H2,1H3,(H,16,19)/t10-,11-,12-,13-,14+/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)=89.4649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.219 g/mol  logS: -2.01625  SlogP: -0.1953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190004  Sterimol/B1: 2.18514  Sterimol/B2: 3.43298  Sterimol/B3: 4.25647
  Sterimol/B4: 9.94676  Sterimol/L: 13.9349 
 
 Surface and Volume Properties
  Accessible surface: 562.263  Positive charged surface: 310.311  Negative charged surface: 251.952  Volume: 298.875
  Hydrophobic surface: 380.326  Hydrophilic surface: 181.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.