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


CHEMDIV-ZINC04089059

MMsINC code: MMs00925509

Type: Neutral
Formula: C21H21NO5
SMILES:   O1c2c(ccc(O)c2C)C(C)=C(CC(=O)NCc2ccc(OC)cc2)C1=O
InChI:   InChI=1/C21H21NO5/c1-12-16-8-9-18(23)13(2)20(16)27-21(25)17(12)10-19(24)22-11-14-4-6-15(26-3)7-5-14/h4-9,23H,10-11H2,1-3H3,(H,22,24)

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)=92.5561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -4.78228  SlogP: 3.37462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250663  Sterimol/B1: 2.17307  Sterimol/B2: 2.7036  Sterimol/B3: 4.04062
  Sterimol/B4: 6.71741  Sterimol/L: 21.1655 
 
 Surface and Volume Properties
  Accessible surface: 639.842  Positive charged surface: 424.421  Negative charged surface: 215.421  Volume: 348.75
  Hydrophobic surface: 497.185  Hydrophilic surface: 142.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.