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


CHEMSTAR-ZINC02191078

 MMsINC code: MMs01080467
Type: Neutral
Formula: C21H25NO5
SMILES:   O=C1N(c2ccccc2C(OCC(=O)C(C)(C)C)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C21H25NO5/c1-21(2,3)17(23)12-27-20(26)15-10-6-7-11-16(15)22-18(24)13-8-4-5-9-14(13)19(22)25/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3/t13-,14-/m1/s1

Download   format file 
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)=93.3865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -4.43866  SlogP: 3.1382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0795921  Sterimol/B1: 3.98385  Sterimol/B2: 4.03777  Sterimol/B3: 4.76942
  Sterimol/B4: 7.73582  Sterimol/L: 15.7744 
 
 Surface and Volume Properties
  Accessible surface: 634.087  Positive charged surface: 404.899  Negative charged surface: 229.188  Volume: 356.375
  Hydrophobic surface: 475.335  Hydrophilic surface: 158.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.