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


APOLLO-ZINC04334576

 MMsINC code: MMs00059105
Type: Neutral
Formula: C9H8ClFO2
SMILES:   ClC(F)C(OCc1ccccc1)=O
InChI:   InChI=1/C9H8ClFO2/c10-8(11)9(12)13-6-7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m0/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)=42.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.612 g/mol  logS: -2.73631  SlogP: 2.9505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967867  Sterimol/B1: 2.67163  Sterimol/B2: 3.61071  Sterimol/B3: 3.65696
  Sterimol/B4: 3.68294  Sterimol/L: 13.4539 
 
 Surface and Volume Properties
  Accessible surface: 399.04  Positive charged surface: 171.082  Negative charged surface: 227.958  Volume: 173.75
  Hydrophobic surface: 241.827  Hydrophilic surface: 157.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.