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


NCID-ZINC01556921

 MMsINC code: MMs02220249
Type: Neutral
Formula: C9H17Cl2N2O4P
SMILES:   ClCCN(P1(OCC(N1)C(OCC)=O)=O)CCCl
InChI:   InChI=1/C9H17Cl2N2O4P/c1-2-16-9(14)8-7-17-18(15,12-8)13(5-3-10)6-4-11/h8H,2-7H2,1H3,(H,12,15)/t8-,18+/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)=4.60142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.125 g/mol  logS: -1.24176  SlogP: 0.3554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0645795  Sterimol/B1: 2.61098  Sterimol/B2: 4.19477  Sterimol/B3: 4.22086
  Sterimol/B4: 5.5616  Sterimol/L: 16.6235 
 
 Surface and Volume Properties
  Accessible surface: 530.961  Positive charged surface: 288.853  Negative charged surface: 242.108  Volume: 261.625
  Hydrophobic surface: 263.616  Hydrophilic surface: 267.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.