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


IFLAB-ZINC00203892

 MMsINC code: MMs01977264
Type: Neutral
Formula: C19H26NO3P
SMILES:   P(OCc1ccccc1)(=O)(C(O)C(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H26NO3P/c1-15(2)19(21)24(22,23-14-16-8-6-5-7-9-16)18-12-10-17(11-13-18)20(3)4/h5-13,15,19,21H,14H2,1-4H3/t19-,24+/m1/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)=100.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -3.28493  SlogP: 3.0434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150011  Sterimol/B1: 2.56465  Sterimol/B2: 4.42492  Sterimol/B3: 6.12233
  Sterimol/B4: 7.10359  Sterimol/L: 15.8857 
 
 Surface and Volume Properties
  Accessible surface: 610.764  Positive charged surface: 406.292  Negative charged surface: 204.472  Volume: 350
  Hydrophobic surface: 519.081  Hydrophilic surface: 91.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.