mipc - Molinspiration Property Calculator

mipc is a desktop program, which allows easy interactive calculation of molecular properties, as well as generation of data tables which may be used for structure-activity QSAR studies.
The program is written in Java, so it may be used on any platform where the Java (version 1.3 or later) is installed. Java is currently available practically on all platforms (Windows, LINUX, Unix).


Usage of the Molinspiration Property Calculator is very simple. Start the program, draw your molecule, input optionally also additional information (such as molecule name or biological activity) if you want to include them in the generated data table, and press the Properties button. Alternatively, you may just paste molecule SMILES code to the text window, the structure will by automatically displayed. Calculated properties are displayed in the right panel. Properties outside the "safe range" are highlighted by red color. At the same time calculated properties are written also to two files - mipc.smi (Daylight SMILES format) and mipc.sdf (MDL SDfile format). These files are overwritten each time you start the Molinspiration Property Calculator, so if you want to use them later (for example for QSAR analysis) rename them.
You can easily modify your molecule by adding or modifying substituents, or changing heteroatoms to see the influence of such structural changes on molecular properties.

The calculator is started from a command window / console by the command

java -jar mipc.jar [options]

On Windows platform you may create a file mipc.bat containing the following text
java -jar mipc.jar
and then launch the Molinspiration Property Calculator simply by double-clicking this file.

The following options may be used when launching the calculator

-separator tab|space|comma|semicolon choose separator, which will separate data items in mipc.smi (by default tab is used)

-ndata n this options allows input of additional data (molecule name, biological activity ...), which will be included into the QSAR table, "n" is the number of required data items

-nosmiles SMILES will not be included in the mipc.smi file.

-nofiles mipc.smi and mipc.sdf files will not be generated.


How to generate a data with molecule name and calculated physicochemical properties. SMILES output should be suppressed.

In this case the mipc Property Calculator should be launched by the following command

java -jar mipc.jar -separator space -ndata 2 -nosmiles

After calculating properties for a set of molecules (for each structure you need to input also molecule name and activity into provided textboxes), the following data will be saved into file mipc.smi:

data0         logP    TPSA  natoms   MW      nON   nOHNH nviolations nrotb volume
dimethipin   -0.296  68.284   12   210.276    4      0       0         0   158.798
fluometuro    2.172  32.336   16   232.205    3      1       0         2   192.633
dichlorophen  5.087  40.456   17   269.127    2      2       1         2   215.361
diclomezine   3.403  45.754   16   255.104    3      1       0         1   198.897

You can find more details about properties calculated here and information about a mib package, which powers the mipc calculator here.
You may wish to visit also our web-based interactive calculation of molecular properties.

Please contact info[at]molinspiration.com concerning a test installation of mipc Property Calculator, as well as for price and license conditions.