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


CHEMBLOCK-ZINC04460535

 MMsINC code: MMs00552122
Type: Neutral
Formula: C18H20N2O6
SMILES:   O1C(CO)C(OC(=O)c2ccc(cc2)C)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C18H20N2O6/c1-10-3-5-12(6-4-10)17(23)26-13-7-15(25-14(13)9-21)20-8-11(2)16(22)19-18(20)24/h3-6,8,13-15,21H,7,9H2,1-2H3,(H,19,22,24)/t13-,14+,15+/m0/s1

Download   format file 
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)=51.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -3.14544  SlogP: 1.08332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764931  Sterimol/B1: 3.18124  Sterimol/B2: 3.32506  Sterimol/B3: 4.50841
  Sterimol/B4: 8.0463  Sterimol/L: 18.2854 
 
 Surface and Volume Properties
  Accessible surface: 625.276  Positive charged surface: 382.535  Negative charged surface: 242.74  Volume: 324.625
  Hydrophobic surface: 430.14  Hydrophilic surface: 195.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.