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


NCID-ZINC01585084

 MMsINC code: MMs02241570
Type: Neutral
Formula: C11H7ClO3
SMILES:   ClC1=C(C)C(=O)c2c(C1=O)c(O)ccc2
InChI:   InChI=1/C11H7ClO3/c1-5-9(12)11(15)8-6(10(5)14)3-2-4-7(8)13/h2-4,13H,1H3

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)=54.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.627 g/mol  logS: -3.13519  SlogP: 2.3929  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0217033  Sterimol/B1: 2.39229  Sterimol/B2: 2.51136  Sterimol/B3: 3.86281
  Sterimol/B4: 4.94211  Sterimol/L: 11.1854 
 
 Surface and Volume Properties
  Accessible surface: 381.248  Positive charged surface: 180.205  Negative charged surface: 201.043  Volume: 187.75
  Hydrophobic surface: 271.403  Hydrophilic surface: 109.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.