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


NCID-ZINC05600717

 MMsINC code: MMs02479133
Type: Neutral
Formula: C8H17Cl2N2O3P
SMILES:   ClCCN(P1(OC(CN1)CCO)=O)CCCl
InChI:   InChI=1/C8H17Cl2N2O3P/c9-2-4-12(5-3-10)16(14)11-7-8(15-16)1-6-13/h8,13H,1-7H2,(H,11,14)/t8-,16-/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)=5.82557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.115 g/mol  logS: -0.50561  SlogP: 0.1747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201478  Sterimol/B1: 2.32577  Sterimol/B2: 3.3114  Sterimol/B3: 6.17601
  Sterimol/B4: 6.88333  Sterimol/L: 12.3332 
 
 Surface and Volume Properties
  Accessible surface: 491.009  Positive charged surface: 274.888  Negative charged surface: 216.121  Volume: 239.625
  Hydrophobic surface: 233.116  Hydrophilic surface: 257.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.