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


NCID-ZINC01593022

 MMsINC code: MMs02247345
Type: Ionized
Formula: C10H13ClNO+
SMILES:   ClC(=O)c1ccc(cc1)CC([NH3+])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/p+1/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)=40.1014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.673 g/mol  logS: -2.54024  SlogP: 1.23847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103887  Sterimol/B1: 3.08319  Sterimol/B2: 3.42572  Sterimol/B3: 3.57045
  Sterimol/B4: 3.83397  Sterimol/L: 13.2074 
 
 Surface and Volume Properties
  Accessible surface: 403.675  Positive charged surface: 224.922  Negative charged surface: 178.753  Volume: 194.5
  Hydrophobic surface: 215.163  Hydrophilic surface: 188.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02247344
NCID-ZINC01593022