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


FDA-ZINC00039034

 MMsINC code: MMs01725039
Type: Neutral
Formula: C10H14N2O4
SMILES:   Oc1cc(ccc1O)CC(NN)(C(O)=O)C
InChI:   InChI=1/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m1/s1

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)=87.9481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -0.69035  SlogP: -0.05313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110745  Sterimol/B1: 2.33378  Sterimol/B2: 2.37362  Sterimol/B3: 4.14944
  Sterimol/B4: 5.79565  Sterimol/L: 12.8513 
 
 Surface and Volume Properties
  Accessible surface: 417.018  Positive charged surface: 262.764  Negative charged surface: 154.254  Volume: 205
  Hydrophobic surface: 156.298  Hydrophilic surface: 260.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01725040
FDA-ZINC00039034