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


PUBCHEM-ZINC04824009

 MMsINC code: MMs03175622
Type: Neutral
Formula: C14H18N2O5
SMILES:   O1C(CO)C(O)CC1n1c2cc(OC)c(OC)cc2nc1
InChI:   InChI=1/C14H18N2O5/c1-19-11-3-8-9(4-12(11)20-2)16(7-15-8)14-5-10(18)13(6-17)21-14/h3-4,7,10,13-14,17-18H,5-6H2,1-2H3/t10-,13+,14+/m1/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)=85.9027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.307 g/mol  logS: -1.76825  SlogP: 0.7897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560092  Sterimol/B1: 3.00582  Sterimol/B2: 3.11673  Sterimol/B3: 3.70073
  Sterimol/B4: 7.01075  Sterimol/L: 15.8649 
 
 Surface and Volume Properties
  Accessible surface: 529.923  Positive charged surface: 418.869  Negative charged surface: 111.055  Volume: 271.625
  Hydrophobic surface: 373.619  Hydrophilic surface: 156.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.