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


ENAMINE-ZINC07001057

 MMsINC code: MMs01718056
Type: Neutral
Formula: C22H23NO5
SMILES:   o1c2c(nc1/C(=C/c1cc(OCC(C)C)c(OC)cc1)/CC(O)=O)cccc2
InChI:   InChI=1/C22H23NO5/c1-14(2)13-27-20-11-15(8-9-19(20)26-3)10-16(12-21(24)25)22-23-17-6-4-5-7-18(17)28-22/h4-11,14H,12-13H2,1-3H3,(H,24,25)/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)=107.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -4.81285  SlogP: 4.8865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363577  Sterimol/B1: 2.29892  Sterimol/B2: 3.85685  Sterimol/B3: 4.26271
  Sterimol/B4: 8.25787  Sterimol/L: 18.2267 
 
 Surface and Volume Properties
  Accessible surface: 683.753  Positive charged surface: 457.184  Negative charged surface: 226.569  Volume: 366.125
  Hydrophobic surface: 518.556  Hydrophilic surface: 165.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01718057
ENAMINE-ZINC07001057