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


PUBCHEM-ZINC05553918

 MMsINC code: MMs03305403
Type: Neutral
Formula: C7H18NO3P
SMILES:   P(O)(O)(=O)C(N(C)C)CCCC
InChI:   InChI=1/C7H18NO3P/c1-4-5-6-7(8(2)3)12(9,10)11/h7H,4-6H2,1-3H3,(H2,9,10,11)/t7-/m0/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)=13.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.199 g/mol  logS: -0.25906  SlogP: 0.1718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138768  Sterimol/B1: 3.36305  Sterimol/B2: 3.58367  Sterimol/B3: 3.9153
  Sterimol/B4: 4.36011  Sterimol/L: 12.0317 
 
 Surface and Volume Properties
  Accessible surface: 393.362  Positive charged surface: 309.089  Negative charged surface: 84.2724  Volume: 187.625
  Hydrophobic surface: 263.774  Hydrophilic surface: 129.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.