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


PUBCHEM-ZINC02679978

 MMsINC code: MMs02909510
Type: Neutral
Formula: C12H17Cl2NO3
SMILES:   Clc1cc(Cl)ccc1OCC(O)CN(CCO)C
InChI:   InChI=1/C12H17Cl2NO3/c1-15(4-5-16)7-10(17)8-18-12-3-2-9(13)6-11(12)14/h2-3,6,10,16-17H,4-5,7-8H2,1H3/t10-/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)=78.6214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.178 g/mol  logS: -2.39665  SlogP: 1.6572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494647  Sterimol/B1: 2.41846  Sterimol/B2: 4.09187  Sterimol/B3: 4.6135
  Sterimol/B4: 4.88549  Sterimol/L: 17.1045 
 
 Surface and Volume Properties
  Accessible surface: 529.723  Positive charged surface: 313.212  Negative charged surface: 216.511  Volume: 259.875
  Hydrophobic surface: 435.36  Hydrophilic surface: 94.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02909511
PUBCHEM-ZINC02679978