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


PUBCHEM-ZINC05647706

 MMsINC code: MMs03334513
Type: Neutral
Formula: C13H17NO
SMILES:   OC1C2CCN(CC2c2ccccc2)C1
InChI:   InChI=1/C13H17NO/c15-13-9-14-7-6-11(13)12(8-14)10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2/t11-,12+,13+/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)=82.9364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.285 g/mol  logS: -1.5656  SlogP: 1.4666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174782  Sterimol/B1: 3.32199  Sterimol/B2: 3.70785  Sterimol/B3: 4.16082
  Sterimol/B4: 4.24302  Sterimol/L: 11.927 
 
 Surface and Volume Properties
  Accessible surface: 391.251  Positive charged surface: 291.659  Negative charged surface: 99.592  Volume: 208.5
  Hydrophobic surface: 340.804  Hydrophilic surface: 50.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03334514
PUBCHEM-ZINC05647706