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


AURORAFEINCHEMIE-ZINC03957034

 MMsINC code: MMs00458750
Type: Neutral
Formula: C11H18NO3P
SMILES:   P(OCC)(OCC)(=O)C(N)c1ccccc1
InChI:   InChI=1/C11H18NO3P/c1-3-14-16(13,15-4-2)11(12)10-8-6-5-7-9-10/h5-9,11H,3-4,12H2,1-2H3/t11-/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)=64.5095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.243 g/mol  logS: -1.60579  SlogP: 1.9353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107904  Sterimol/B1: 2.18809  Sterimol/B2: 3.3725  Sterimol/B3: 3.41032
  Sterimol/B4: 8.19093  Sterimol/L: 13.804 
 
 Surface and Volume Properties
  Accessible surface: 478.671  Positive charged surface: 318.917  Negative charged surface: 159.754  Volume: 236.375
  Hydrophobic surface: 361.848  Hydrophilic surface: 116.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.