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


PUBCHEM-ZINC02039824

 MMsINC code: MMs02862618
Type: Neutral
Formula: C18H20N2O6
SMILES:   Oc1ccccc1C(NCCNC(C(O)=O)c1ccccc1O)C(O)=O
InChI:   InChI=1/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)/t15-,16-/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)=108.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -1.928  SlogP: 1.4196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860563  Sterimol/B1: 2.50191  Sterimol/B2: 2.55362  Sterimol/B3: 5.4903
  Sterimol/B4: 6.63781  Sterimol/L: 17.4683 
 
 Surface and Volume Properties
  Accessible surface: 618.891  Positive charged surface: 377.956  Negative charged surface: 240.936  Volume: 328.875
  Hydrophobic surface: 378.433  Hydrophilic surface: 240.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02862619
PUBCHEM-ZINC02039824