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


CHEMBLOCK-ZINC03623276

 MMsINC code: MMs00538443
Type: Neutral
Formula: C21H25NO7
SMILES:   O(CC(=O)NC(CC(O)=O)c1cc(OC)c(OCC)cc1)c1ccccc1OC
InChI:   InChI=1/C21H25NO7/c1-4-28-18-10-9-14(11-19(18)27-3)15(12-21(24)25)22-20(23)13-29-17-8-6-5-7-16(17)26-2/h5-11,15H,4,12-13H2,1-3H3,(H,22,23)(H,24,25)/t15-/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)=108.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.431 g/mol  logS: -3.73184  SlogP: 2.909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618101  Sterimol/B1: 2.46182  Sterimol/B2: 3.87581  Sterimol/B3: 5.1975
  Sterimol/B4: 8.66638  Sterimol/L: 19.4348 
 
 Surface and Volume Properties
  Accessible surface: 716.358  Positive charged surface: 515.121  Negative charged surface: 201.237  Volume: 382.75
  Hydrophobic surface: 546.357  Hydrophilic surface: 170.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs00538444
CHEMBLOCK-ZINC03623276