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


PUBCHEM-ZINC05207965

 MMsINC code: MMs03223984
Type: Neutral
Formula: C13H19ClNO3P
SMILES:   Cl\C(=C/C(P(OC)(OC)=O)N(C)C)\c1ccccc1
InChI:   InChI=1/C13H19ClNO3P/c1-15(2)13(19(16,17-3)18-4)10-12(14)11-8-6-5-7-9-11/h5-10,13H,1-4H3/b12-10-/t13-/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)=104.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.726 g/mol  logS: -2.49455  SlogP: 2.5697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133201  Sterimol/B1: 2.5152  Sterimol/B2: 3.77781  Sterimol/B3: 4.87568
  Sterimol/B4: 7.91321  Sterimol/L: 14.9518 
 
 Surface and Volume Properties
  Accessible surface: 524.032  Positive charged surface: 359.864  Negative charged surface: 164.168  Volume: 280
  Hydrophobic surface: 494.869  Hydrophilic surface: 29.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.