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


CHEMDIV-ZINC00559681

 MMsINC code: MMs00855339
Type: Neutral
Formula: C16H16BrNO2
SMILES:   Brc1ccc(cc1)-c1n(CC=C)c(cc1)CCC(O)=O
InChI:   InChI=1/C16H16BrNO2/c1-2-11-18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h2-7,9H,1,8,10-11H2,(H,19,20)

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)=64.0859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.213 g/mol  logS: -3.76962  SlogP: 4.38717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049015  Sterimol/B1: 2.18203  Sterimol/B2: 2.42653  Sterimol/B3: 3.6584
  Sterimol/B4: 7.63599  Sterimol/L: 16.74 
 
 Surface and Volume Properties
  Accessible surface: 526.571  Positive charged surface: 245.356  Negative charged surface: 281.215  Volume: 288.625
  Hydrophobic surface: 365.589  Hydrophilic surface: 160.982
 
 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


MMs00855340
CHEMDIV-ZINC00559681