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


CHEMBLOCK-ZINC00094795

 MMsINC code: MMs00497045
Type: Neutral
Formula: C11H9NO4
SMILES:   O=C1N(CC)C(=O)c2c1cc(cc2)C(O)=O
InChI:   InChI=1/C11H9NO4/c1-2-12-9(13)7-4-3-6(11(15)16)5-8(7)10(12)14/h3-5H,2H2,1H3,(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)=21.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.196 g/mol  logS: -2.23134  SlogP: 1.0007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352645  Sterimol/B1: 2.05956  Sterimol/B2: 3.44448  Sterimol/B3: 3.66898
  Sterimol/B4: 4.58683  Sterimol/L: 13.8676 
 
 Surface and Volume Properties
  Accessible surface: 405.435  Positive charged surface: 229.869  Negative charged surface: 175.566  Volume: 192
  Hydrophobic surface: 207.524  Hydrophilic surface: 197.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00497046
CHEMBLOCK-ZINC00094795