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


ACROSORGANICS-ZINC03847413

 MMsINC code: MMs00015252
Type: Ionized
Formula: C9H12NO2+
SMILES:   Oc1cc2CC[NH2+]Cc2cc1O
InChI:   InChI=1/C9H11NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h3-4,10-12H,1-2,5H2/p+1

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)=26.5618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.2 g/mol  logS: -0.56096  SlogP: -0.01633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598619  Sterimol/B1: 2.57296  Sterimol/B2: 2.67979  Sterimol/B3: 2.93685
  Sterimol/B4: 5.37111  Sterimol/L: 10.4249 
 
 Surface and Volume Properties
  Accessible surface: 351.332  Positive charged surface: 262.473  Negative charged surface: 88.8585  Volume: 161.75
  Hydrophobic surface: 208.022  Hydrophilic surface: 143.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00015251
ACROSORGANICS-ZINC03847413