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


CHEMBRIDGE-ZINC04688965

 MMsINC code: MMs00777056
Type: Neutral
Formula: C10H13Cl2NO
SMILES:   Clc1cc(Cl)ccc1CNCC(O)C
InChI:   InChI=1/C10H13Cl2NO/c1-7(14)5-13-6-8-2-3-9(11)4-10(8)12/h2-4,7,13-14H,5-6H2,1H3/t7-/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)=28.4409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.126 g/mol  logS: -2.71863  SlogP: 2.7302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690287  Sterimol/B1: 2.87526  Sterimol/B2: 3.53461  Sterimol/B3: 3.57767
  Sterimol/B4: 4.48365  Sterimol/L: 14.5504 
 
 Surface and Volume Properties
  Accessible surface: 441.3  Positive charged surface: 228.537  Negative charged surface: 212.763  Volume: 210.625
  Hydrophobic surface: 362.896  Hydrophilic surface: 78.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00777057
CHEMBRIDGE-ZINC04688965