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


CHEMBRIDGE-ZINC02571614

 MMsINC code: MMs00712390
Type: Ionized
Formula: C21H22NO7-
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)N\C(=C/c1ccc(OCC)cc1)\C(=O)[O-]
InChI:   InChI=1/C21H23NO7/c1-5-29-15-8-6-13(7-9-15)10-16(21(24)25)22-20(23)14-11-17(26-2)19(28-4)18(12-14)27-3/h6-12H,5H2,1-4H3,(H,22,23)(H,24,25)/p-1/b16-10-

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)=122.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.407 g/mol  logS: -4.6553  SlogP: 1.6319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101004  Sterimol/B1: 2.89042  Sterimol/B2: 3.19037  Sterimol/B3: 5.2846
  Sterimol/B4: 10.0968  Sterimol/L: 17.4045 
 
 Surface and Volume Properties
  Accessible surface: 705.061  Positive charged surface: 484.377  Negative charged surface: 220.684  Volume: 377
  Hydrophobic surface: 545.262  Hydrophilic surface: 159.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  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:  
   
Parent related molecule:


MMs00712389
CHEMBRIDGE-ZINC02571614