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


NCID-ZINC01721780

 MMsINC code: MMs02346408
Type: Neutral
Formula: C7H14NO3P
SMILES:   P(OCC)(OCC)(=O)C(C#N)C
InChI:   InChI=1/C7H14NO3P/c1-4-10-12(9,11-5-2)7(3)6-8/h7H,4-5H2,1-3H3/t7-/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)=-1.11255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.167 g/mol  logS: -0.97038  SlogP: 1.09438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194312  Sterimol/B1: 2.52434  Sterimol/B2: 4.05327  Sterimol/B3: 4.39835
  Sterimol/B4: 7.14574  Sterimol/L: 11.252 
 
 Surface and Volume Properties
  Accessible surface: 415.968  Positive charged surface: 269.352  Negative charged surface: 146.616  Volume: 182.75
  Hydrophobic surface: 248.896  Hydrophilic surface: 167.072
 
 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.