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


MDPI-ZINC03848058

 MMsINC code: MMs02181545
Type: Neutral
Formula: C9H6O3
SMILES:   O=C1c2c(C1)cccc2C(O)=O
InChI:   InChI=1/C9H6O3/c10-7-4-5-2-1-3-6(8(5)7)9(11)12/h1-3H,4H2,(H,11,12)

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)=45.3114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.144 g/mol  logS: -1.84306  SlogP: 1.12357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211407  Sterimol/B1: 2.39254  Sterimol/B2: 2.39556  Sterimol/B3: 2.55674
  Sterimol/B4: 6.9003  Sterimol/L: 9.91687 
 
 Surface and Volume Properties
  Accessible surface: 330.817  Positive charged surface: 151.029  Negative charged surface: 135.681  Volume: 146.625
  Hydrophobic surface: 190.391  Hydrophilic surface: 140.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02181546
MDPI-ZINC03848058