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


CHEMBLOCK-ZINC03627380

 MMsINC code: MMs00539131
Type: Neutral
Formula: C21H25NO5
SMILES:   O(CC(=O)NC(CC(O)=O)c1ccc(OC)cc1)c1ccccc1C(C)C
InChI:   InChI=1/C21H25NO5/c1-14(2)17-6-4-5-7-19(17)27-13-20(23)22-18(12-21(24)25)15-8-10-16(26-3)11-9-15/h4-11,14,18H,12-13H2,1-3H3,(H,22,23)(H,24,25)/t18-/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)=83.2459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -4.49478  SlogP: 3.6251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136773  Sterimol/B1: 2.46378  Sterimol/B2: 5.73617  Sterimol/B3: 7.27003
  Sterimol/B4: 7.70758  Sterimol/L: 15.8423 
 
 Surface and Volume Properties
  Accessible surface: 672.997  Positive charged surface: 451.169  Negative charged surface: 221.827  Volume: 364
  Hydrophobic surface: 502.101  Hydrophilic surface: 170.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00539132
CHEMBLOCK-ZINC03627380