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


CHEMBLOCK-ZINC03011969

 MMsINC code: MMs00534937
Type: Neutral
Formula: C14H21Cl2N2O5P
SMILES:   ClCCOP(OCCCl)(=O)C(C[N+](=O)[O-])c1ccc(N(C)C)cc1
InChI:   InChI=1/C14H21Cl2N2O5P/c1-17(2)13-5-3-12(4-6-13)14(11-18(19)20)24(21,22-9-7-15)23-10-8-16/h3-6,14H,7-11H2,1-2H3/t14-/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)=65.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.211 g/mol  logS: -3.59796  SlogP: 2.7996  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112671  Sterimol/B1: 2.82937  Sterimol/B2: 4.60825  Sterimol/B3: 5.58252
  Sterimol/B4: 6.79069  Sterimol/L: 16.1533 
 
 Surface and Volume Properties
  Accessible surface: 625.336  Positive charged surface: 378.928  Negative charged surface: 246.408  Volume: 338
  Hydrophobic surface: 408.71  Hydrophilic surface: 216.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.