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


APOLLO-ZINC03125836

 MMsINC code: MMs00055871
Type: Neutral
Formula: C14H21ClNO3P
SMILES:   Cl\C(=C\C(P(OC)(OC)=O)N(C)C)\c1ccc(cc1)C
InChI:   InChI=1/C14H21ClNO3P/c1-11-6-8-12(9-7-11)13(15)10-14(16(2)3)20(17,18-4)19-5/h6-10,14H,1-5H3/b13-10-/t14-/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)=109.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.753 g/mol  logS: -2.96847  SlogP: 2.87812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103817  Sterimol/B1: 3.00255  Sterimol/B2: 5.1805  Sterimol/B3: 5.18719
  Sterimol/B4: 5.48597  Sterimol/L: 15.9258 
 
 Surface and Volume Properties
  Accessible surface: 558.037  Positive charged surface: 387.259  Negative charged surface: 170.779  Volume: 298.125
  Hydrophobic surface: 528.91  Hydrophilic surface: 29.127
 
 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.