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


PUBCHEM-ZINC05967150

 MMsINC code: MMs03466940
Type: Neutral
Formula: C17H21NO5
SMILES:   O1C2C3N(C(CC(OC(=O)C(O)(CO)c4ccccc4)C3)C12)C
InChI:   InChI=1/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11-,12-,13+,14-,15+,17-/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)=136.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.357 g/mol  logS: -2.25212  SlogP: 0.3336  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140664  Sterimol/B1: 3.22475  Sterimol/B2: 3.36629  Sterimol/B3: 4.41444
  Sterimol/B4: 6.05951  Sterimol/L: 14.9877 
 
 Surface and Volume Properties
  Accessible surface: 517.786  Positive charged surface: 356.384  Negative charged surface: 161.402  Volume: 296.875
  Hydrophobic surface: 425.615  Hydrophilic surface: 92.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03466941
PUBCHEM-ZINC05967150