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


NCID-ZINC04568288

 MMsINC code: MMs02391428
Type: Neutral
Formula: C14H17NO5
SMILES:   O1C/2C(OC(OC)C\C\2=N\O)COC1c1ccccc1
InChI:   InChI=1/C14H17NO5/c1-17-12-7-10(15-16)13-11(19-12)8-18-14(20-13)9-5-3-2-4-6-9/h2-6,11-14,16H,7-8H2,1H3/b15-10+/t11-,12+,13+,14-/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)=66.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.292 g/mol  logS: -2.01663  SlogP: 1.7877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114234  Sterimol/B1: 2.55515  Sterimol/B2: 3.27453  Sterimol/B3: 5.44142
  Sterimol/B4: 6.92336  Sterimol/L: 14.2006 
 
 Surface and Volume Properties
  Accessible surface: 500.766  Positive charged surface: 346.641  Negative charged surface: 154.125  Volume: 256.375
  Hydrophobic surface: 398.263  Hydrophilic surface: 102.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.