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


NCID-ZINC05956029

 MMsINC code: MMs02513320
Type: Neutral
Formula: C17H20N2O7
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(OCCc2ccccc2)C(=O)NC1=O
InChI:   InChI=1/C17H20N2O7/c20-9-12-13(21)14(22)16(26-12)19-8-11(15(23)18-17(19)24)25-7-6-10-4-2-1-3-5-10/h1-5,8,12-14,16,20-22H,6-7,9H2,(H,18,23,24)/t12-,13+,14+,16+/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)=99.7354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.354 g/mol  logS: -1.78743  SlogP: -0.92213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837849  Sterimol/B1: 3.46367  Sterimol/B2: 3.71705  Sterimol/B3: 3.94109
  Sterimol/B4: 7.74216  Sterimol/L: 14.4541 
 
 Surface and Volume Properties
  Accessible surface: 571.729  Positive charged surface: 372.217  Negative charged surface: 199.512  Volume: 317.125
  Hydrophobic surface: 323.96  Hydrophilic surface: 247.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.