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


PUBCHEM-ZINC03705332

 MMsINC code: MMs03051164
Type: Ionized
Formula: C10H16NO+
SMILES:   O(C)c1cc(C)c(cc1)C([NH3+])C
InChI:   InChI=1/C10H15NO/c1-7-6-9(12-3)4-5-10(7)8(2)11/h4-6,8H,11H2,1-3H3/p+1/t8-/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)=32.1225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.87692  SlogP: 1.40202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100201  Sterimol/B1: 2.38367  Sterimol/B2: 3.22224  Sterimol/B3: 3.45255
  Sterimol/B4: 6.37349  Sterimol/L: 12.1363 
 
 Surface and Volume Properties
  Accessible surface: 389.675  Positive charged surface: 296.98  Negative charged surface: 92.695  Volume: 186.375
  Hydrophobic surface: 301.792  Hydrophilic surface: 87.883
 
 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:


MMs03051163
PUBCHEM-ZINC03705332