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


APOLLO-ZINC00121380

 MMsINC code: MMs00043022
Type: Neutral
Formula: C10H9NO4
SMILES:   O1c2c(N(CCC(O)=O)C1=O)cccc2
InChI:   InChI=1/C10H9NO4/c12-9(13)5-6-11-7-3-1-2-4-8(7)15-10(11)14/h1-4H,5-6H2,(H,12,13)

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)=22.6937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.185 g/mol  logS: -1.93413  SlogP: 1.4801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617062  Sterimol/B1: 2.53659  Sterimol/B2: 2.74687  Sterimol/B3: 2.97377
  Sterimol/B4: 6.53489  Sterimol/L: 12.7018 
 
 Surface and Volume Properties
  Accessible surface: 388.305  Positive charged surface: 215.215  Negative charged surface: 173.089  Volume: 181.375
  Hydrophobic surface: 225.372  Hydrophilic surface: 162.933
 
 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


MMs00043023
APOLLO-ZINC00121380