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


NCID-ZINC05181590

 MMsINC code: MMs02446539
Type: Neutral
Formula: C15H18N2O5
SMILES:   O1C2C3N(C3C(OC2COC1c1ccccc1)OC)C(=O)N
InChI:   InChI=1/C15H18N2O5/c1-19-14-11-10(17(11)15(16)18)12-9(21-14)7-20-13(22-12)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3,(H2,16,18)/t9-,10+,11-,12-,13-,14+,17?/m0/s1

Download   format file 
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)=73.9975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.318 g/mol  logS: -2.15077  SlogP: 0.6989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121786  Sterimol/B1: 2.48931  Sterimol/B2: 3.19119  Sterimol/B3: 5.716
  Sterimol/B4: 6.09652  Sterimol/L: 14.4434 
 
 Surface and Volume Properties
  Accessible surface: 515.356  Positive charged surface: 366.913  Negative charged surface: 148.443  Volume: 279
  Hydrophobic surface: 400.376  Hydrophilic surface: 114.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.