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


CHEMBRIDGE-ZINC00262572

 MMsINC code: MMs00598765
Type: Neutral
Formula: C10H10Cl3NO4
SMILES:   ClC(Cl)(Cl)C(O)CC(O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H10Cl3NO4/c11-10(12,13)9(16)5-8(15)6-1-3-7(4-2-6)14(17)18/h1-4,8-9,15-16H,5H2/t8-,9-/m0/s1

Download   format file 
Drug Similarity  |  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)=76.2665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.552 g/mol  logS: -4.35312  SlogP: 3.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927765  Sterimol/B1: 2.47106  Sterimol/B2: 3.08833  Sterimol/B3: 4.6995
  Sterimol/B4: 4.97784  Sterimol/L: 14.9457 
 
 Surface and Volume Properties
  Accessible surface: 473.491  Positive charged surface: 136.325  Negative charged surface: 337.166  Volume: 240.375
  Hydrophobic surface: 159.686  Hydrophilic surface: 313.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00598766
CHEMBRIDGE-ZINC00262572