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


CHEMDIV-ZINC04742161

 MMsINC code: MMs00946492
Type: Neutral
Formula: C19H25NO8
SMILES:   O(C(=O)c1nc(ccc1)C(OC(C(OC(C)C)=O)C)=O)C(C(OC(C)C)=O)C
InChI:   InChI=1/C19H25NO8/c1-10(2)25-16(21)12(5)27-18(23)14-8-7-9-15(20-14)19(24)28-13(6)17(22)26-11(3)4/h7-13H,1-6H3/t12-,13+

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)=96.9202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.408 g/mol  logS: -3.97564  SlogP: 2.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781447  Sterimol/B1: 2.53255  Sterimol/B2: 3.15708  Sterimol/B3: 4.29268
  Sterimol/B4: 11.7781  Sterimol/L: 15.974 
 
 Surface and Volume Properties
  Accessible surface: 723.577  Positive charged surface: 460.493  Negative charged surface: 263.084  Volume: 367.125
  Hydrophobic surface: 460.496  Hydrophilic surface: 263.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.