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


CHEMDIV-ZINC02212028

 MMsINC code: MMs00871847
Type: Neutral
Formula: C18H17BrN2O3
SMILES:   Brc1cc(ccc1O)-c1oc2c(n1)cc(NC(=O)CCCC)cc2
InChI:   InChI=1/C18H17BrN2O3/c1-2-3-4-17(23)20-12-6-8-16-14(10-12)21-18(24-16)11-5-7-15(22)13(19)9-11/h5-10,22H,2-4H2,1H3,(H,20,23)

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)=65.5551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.249 g/mol  logS: -6.87065  SlogP: 5.0916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112306  Sterimol/B1: 2.5622  Sterimol/B2: 3.33342  Sterimol/B3: 4.00074
  Sterimol/B4: 7.81576  Sterimol/L: 19.6864 
 
 Surface and Volume Properties
  Accessible surface: 623.817  Positive charged surface: 354.713  Negative charged surface: 269.105  Volume: 326.75
  Hydrophobic surface: 480.263  Hydrophilic surface: 143.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.