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


APOLLO-ZINC04280663

 MMsINC code: MMs00058012
Type: Neutral
Formula: C12H11BrO
SMILES:   BrC1CC1C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C12H11BrO/c13-11-8-10(11)12(14)7-6-9-4-2-1-3-5-9/h1-7,10-11H,8H2/b7-6+/t10-,11+/m1/s1

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)=55.1388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.123 g/mol  logS: -3.39623  SlogP: 3.4722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0308213  Sterimol/B1: 2.8118  Sterimol/B2: 3.45162  Sterimol/B3: 3.80286
  Sterimol/B4: 4.36436  Sterimol/L: 13.3919 
 
 Surface and Volume Properties
  Accessible surface: 442.693  Positive charged surface: 202.263  Negative charged surface: 240.431  Volume: 215.25
  Hydrophobic surface: 407.844  Hydrophilic surface: 34.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.