Package name: 3-hydroxy-2-methylbenzoic acid

Package ID: 2183
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:59
Modified at 2016-09-03 23:08:59


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:08:59 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PF0-neutral.itp 807b650da268f23c8d2c122edf70189bfd3d842d
Structure PF0-neutral.pdb 5441a848d411d69ec532bb1e736d9155f5180c95

Compound details

Ligand code PF0
Molecule identifier 6343A466AE10A8A6
Displayed name 3-hydroxy-2-methylbenzoic acid
Canonical IUPAC name 2-methyl-3-oxidanyl-benzoic acid
Formula C8H8O3
Molecular weight 152.15
Charge 0
Number of atoms 19
PubChem CID 252023
CAS RN 603-80-5
Other names 3-hydroxy-2-methylbenzoic acid • 3-hydroxy-2-methyl-benzoic acid • NCIOpen2_000440 • 3,2-Cresotic acid • NSC73133


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (