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


CHEMBRIDGE-ZINC03003734

 MMsINC code: MMs00751634
Type: Neutral
Formula: C12H16BrNO
SMILES:   Brc1cc(C)c(OCCNCC=C)cc1
InChI:   InChI=1/C12H16BrNO/c1-3-6-14-7-8-15-12-5-4-11(13)9-10(12)2/h3-5,9,14H,1,6-8H2,2H3

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)=38.9734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.17 g/mol  logS: -2.94929  SlogP: 2.91192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654218  Sterimol/B1: 2.11379  Sterimol/B2: 2.80332  Sterimol/B3: 3.96183
  Sterimol/B4: 6.08452  Sterimol/L: 16.057 
 
 Surface and Volume Properties
  Accessible surface: 492.839  Positive charged surface: 275.805  Negative charged surface: 217.034  Volume: 239.625
  Hydrophobic surface: 421.075  Hydrophilic surface: 71.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00751635
CHEMBRIDGE-ZINC03003734