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


PUBCHEM-ZINC03704292

 MMsINC code: MMs03050457
Type: Neutral
Formula: C11H15NO
SMILES:   Oc1cc(ccc1)C1NCC(C1)C
InChI:   InChI=1/C11H15NO/c1-8-5-11(12-7-8)9-3-2-4-10(13)6-9/h2-4,6,8,11-13H,5,7H2,1H3/t8-,11-/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)=39.0394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.51758  SlogP: 2.1582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114218  Sterimol/B1: 2.19321  Sterimol/B2: 3.2747  Sterimol/B3: 4.2899
  Sterimol/B4: 4.53948  Sterimol/L: 12.2233 
 
 Surface and Volume Properties
  Accessible surface: 392.046  Positive charged surface: 273.596  Negative charged surface: 118.449  Volume: 186.375
  Hydrophobic surface: 299.281  Hydrophilic surface: 92.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   

Ions/Tautomers related molecules


MMs03050458
PUBCHEM-ZINC03704292