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


ENAMINE-ZINC02620567

 MMsINC code: MMs01255067
Type: Neutral
Formula: C14H12BrNO2
SMILES:   Brc1cc(NC(=O)c2ccc(cc2)CO)ccc1
InChI:   InChI=1/C14H12BrNO2/c15-12-2-1-3-13(8-12)16-14(18)11-6-4-10(9-17)5-7-11/h1-8,17H,9H2,(H,16,18)

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)=62.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.159 g/mol  logS: -4.21628  SlogP: 3.4601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190393  Sterimol/B1: 2.14922  Sterimol/B2: 2.63239  Sterimol/B3: 3.41675
  Sterimol/B4: 5.81581  Sterimol/L: 16.2564 
 
 Surface and Volume Properties
  Accessible surface: 495.669  Positive charged surface: 240.4  Negative charged surface: 255.27  Volume: 249.375
  Hydrophobic surface: 396.677  Hydrophilic surface: 98.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.