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


APOLLO-ZINC02529101

 MMsINC code: MMs00052926
Type: Tautomer
Formula: C10H13ClN+
SMILES:   Clc1ccc(cc1)C1CC[NH2+]C1
InChI:   InChI=1/C10H12ClN/c11-10-3-1-8(2-4-10)9-5-6-12-7-9/h1-4,9,12H,5-7H2/p+1/t9-/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)=34.5787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.674 g/mol  logS: -2.12192  SlogP: 1.3907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13248  Sterimol/B1: 2.73303  Sterimol/B2: 3.47432  Sterimol/B3: 3.65341
  Sterimol/B4: 4.89303  Sterimol/L: 12.3713 
 
 Surface and Volume Properties
  Accessible surface: 385.392  Positive charged surface: 249.985  Negative charged surface: 135.407  Volume: 182.875
  Hydrophobic surface: 323.278  Hydrophilic surface: 62.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00052925
APOLLO-ZINC02529101