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


APOLLO-ZINC02574062

 MMsINC code: MMs00054831
Type: Neutral
Formula: C13H9ClO2
SMILES:   Clc1ccccc1-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C13H9ClO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H,(H,15,16)

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)=54.3466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.666 g/mol  logS: -4.51495  SlogP: 3.7052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531303  Sterimol/B1: 2.17207  Sterimol/B2: 2.76073  Sterimol/B3: 4.07195
  Sterimol/B4: 5.83409  Sterimol/L: 13.2489 
 
 Surface and Volume Properties
  Accessible surface: 423.897  Positive charged surface: 195.729  Negative charged surface: 224.268  Volume: 211.375
  Hydrophobic surface: 326.861  Hydrophilic surface: 97.036
 
 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


MMs00054832
APOLLO-ZINC02574062