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


PUBCHEM-ZINC05112432

 MMsINC code: MMs03200885
Type: Ionized
Formula: C10H12NO+
SMILES:   Oc1ccc(cc1)C(C#C)C[NH3+]
InChI:   InChI=1/C10H11NO/c1-2-8(7-11)9-3-5-10(12)6-4-9/h1,3-6,8,12H,7,11H2/p+1/t8-/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)=32.2619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.212 g/mol  logS: -1.51814  SlogP: 0.350908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150797  Sterimol/B1: 2.077  Sterimol/B2: 2.42049  Sterimol/B3: 4.46816
  Sterimol/B4: 5.52879  Sterimol/L: 11.5419 
 
 Surface and Volume Properties
  Accessible surface: 382.445  Positive charged surface: 241.207  Negative charged surface: 141.238  Volume: 175.625
  Hydrophobic surface: 253.795  Hydrophilic surface: 128.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03200884
PUBCHEM-ZINC05112432