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


NCID-ZINC01593022

 MMsINC code: MMs02247344
Type: Neutral
Formula: C10H12ClNO
SMILES:   ClC(=O)c1ccc(cc1)CC(N)C
InChI:   InChI=1/C10H12ClNO/c1-7(12)6-8-2-4-9(5-3-8)10(11)13/h2-5,7H,6,12H2,1H3/t7-/m1/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)=40.5213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.665 g/mol  logS: -2.56463  SlogP: 1.95527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0758063  Sterimol/B1: 2.92405  Sterimol/B2: 3.19968  Sterimol/B3: 3.4859
  Sterimol/B4: 3.92571  Sterimol/L: 12.8301 
 
 Surface and Volume Properties
  Accessible surface: 396.249  Positive charged surface: 203.376  Negative charged surface: 192.873  Volume: 189.25
  Hydrophobic surface: 218.452  Hydrophilic surface: 177.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02247345
NCID-ZINC01593022