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


IFLAB-ZINC02454811

 MMsINC code: MMs01988831
Type: Neutral
Formula: C9H12BrNO2
SMILES:   Brc1ccc(OCC(O)CN)cc1
InChI:   InChI=1/C9H12BrNO2/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,12H,5-6,11H2/t8-/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)=48.3594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.104 g/mol  logS: -2.01447  SlogP: 1.1475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402575  Sterimol/B1: 2.32632  Sterimol/B2: 2.53839  Sterimol/B3: 3.39461
  Sterimol/B4: 5.24041  Sterimol/L: 14.7227 
 
 Surface and Volume Properties
  Accessible surface: 427.985  Positive charged surface: 237.009  Negative charged surface: 190.976  Volume: 196.625
  Hydrophobic surface: 312.706  Hydrophilic surface: 115.279
 
 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


MMs01988832
IFLAB-ZINC02454811