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


PUBCHEM-ZINC03871432

 MMsINC code: MMs03080458
Type: Neutral
Formula: C10H7NO4
SMILES:   Oc1cc(ccc1O)\C=C(/C#N)\C(O)=O
InChI:   InChI=1/C10H7NO4/c11-5-7(10(14)15)3-6-1-2-8(12)9(13)4-6/h1-4,12-13H,(H,14,15)/b7-3+

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)=47.4436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.169 g/mol  logS: -1.52316  SlogP: 1.08938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383997  Sterimol/B1: 2.49813  Sterimol/B2: 2.75328  Sterimol/B3: 3.22024
  Sterimol/B4: 5.68632  Sterimol/L: 12.7832 
 
 Surface and Volume Properties
  Accessible surface: 390.901  Positive charged surface: 209.285  Negative charged surface: 181.616  Volume: 179.125
  Hydrophobic surface: 138.37  Hydrophilic surface: 252.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03080459
PUBCHEM-ZINC03871432