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


ANALYTICONDISCOVERY-ZINC04235754

 MMsINC code: MMs00031537
Type: Neutral
Formula: C17H22N2O5
SMILES:   O1C2C(OCC2OC(=O)NCC)C(NC(=O)c2ccc(cc2)C)C1
InChI:   InChI=1/C17H22N2O5/c1-3-18-17(21)24-13-9-23-14-12(8-22-15(13)14)19-16(20)11-6-4-10(2)5-7-11/h4-7,12-15H,3,8-9H2,1-2H3,(H,18,21)(H,19,20)/t12-,13+,14+,15+/m0/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)=73.1575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.372 g/mol  logS: -3.16449  SlogP: 1.00572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262448  Sterimol/B1: 2.67041  Sterimol/B2: 3.02248  Sterimol/B3: 3.825
  Sterimol/B4: 5.41287  Sterimol/L: 21.2095 
 
 Surface and Volume Properties
  Accessible surface: 624.25  Positive charged surface: 436.259  Negative charged surface: 187.991  Volume: 316.5
  Hydrophobic surface: 479.21  Hydrophilic surface: 145.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.