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


CHEMBRIDGE-ZINC04820035

 MMsINC code: MMs00792028
Type: Neutral
Formula: C22H23NO5
SMILES:   OC1=C(C(=O)c2ccc(cc2)C)C(N(CCCOC)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C22H23NO5/c1-14-7-9-15(10-8-14)20(25)18-19(16-5-3-6-17(24)13-16)23(11-4-12-28-2)22(27)21(18)26/h3,5-10,13,19,24,26H,4,11-12H2,1-2H3/t19-/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)=80.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.31898  SlogP: 3.41092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.239622  Sterimol/B1: 2.70528  Sterimol/B2: 4.26768  Sterimol/B3: 7.25022
  Sterimol/B4: 9.64668  Sterimol/L: 16.1651 
 
 Surface and Volume Properties
  Accessible surface: 668.092  Positive charged surface: 432.832  Negative charged surface: 235.26  Volume: 369.875
  Hydrophobic surface: 501.482  Hydrophilic surface: 166.61
 
 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


MMs00792029
CHEMBRIDGE-ZINC04820035


MMs00792030
CHEMBRIDGE-ZINC04820035


MMs00792031
CHEMBRIDGE-ZINC04820035