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


NCID-ZINC05518353

 MMsINC code: MMs02469573
Type: Neutral
Formula: C17H19N2O7P
SMILES:   P1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)(OCc1ccccc1)=O
InChI:   InChI=1/C17H19N2O7P/c1-11-8-19(17(21)18-16(11)20)15-7-13-14(25-15)10-24-27(22,26-13)23-9-12-5-3-2-4-6-12/h2-6,8,13-15H,7,9-10H2,1H3,(H,18,20,21)/t13-,14-,15+,27-/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)=18.0627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.32 g/mol  logS: -2.89013  SlogP: 1.4935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478698  Sterimol/B1: 3.08084  Sterimol/B2: 3.27936  Sterimol/B3: 4.33138
  Sterimol/B4: 5.38849  Sterimol/L: 19.2939 
 
 Surface and Volume Properties
  Accessible surface: 618.757  Positive charged surface: 367.553  Negative charged surface: 251.204  Volume: 332
  Hydrophobic surface: 437.126  Hydrophilic surface: 181.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.