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


PUBCHEM-ZINC00211311

MMsINC code: MMs02639927

Type: Ionized
Formula: C10H13BrNO+
SMILES:   Brc1ccc(cc1)C(=O)C([NH3+])CC
InChI:   InChI=1/C10H12BrNO/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3/p+1/t9-/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)=36.9026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.124 g/mol  logS: -2.97613  SlogP: 1.6523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844669  Sterimol/B1: 2.36372  Sterimol/B2: 2.67011  Sterimol/B3: 3.29266
  Sterimol/B4: 5.57677  Sterimol/L: 13.0341 
 
 Surface and Volume Properties
  Accessible surface: 414.02  Positive charged surface: 218.024  Negative charged surface: 195.997  Volume: 206.375
  Hydrophobic surface: 306.902  Hydrophilic surface: 107.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02639926
PUBCHEM-ZINC00211311