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


PUBCHEM-ZINC05966639

 MMsINC code: MMs03466424
Type: Neutral
Formula: C17H19NO5
SMILES:   O1C2C(C3N(CCC3CC2O)C)c2c(cc3OCOc3c2)C1=O
InChI:   InChI=1/C17H19NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h5-6,8,11,14-16,19H,2-4,7H2,1H3/t8-,11-,14-,15+,16-/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)=115.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.341 g/mol  logS: -2.25304  SlogP: 1.1228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915701  Sterimol/B1: 2.36632  Sterimol/B2: 2.60355  Sterimol/B3: 4.05085
  Sterimol/B4: 8.33995  Sterimol/L: 13.3841 
 
 Surface and Volume Properties
  Accessible surface: 493.423  Positive charged surface: 370.281  Negative charged surface: 123.143  Volume: 281.125
  Hydrophobic surface: 339.279  Hydrophilic surface: 154.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03466425
PUBCHEM-ZINC05966639