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


PUBCHEM-ZINC05836742

 MMsINC code: MMs03408410
Type: Neutral
Formula: C10H11NO
SMILES:   Oc1c2NCC(=Cc2ccc1)C
InChI:   InChI=1/C10H11NO/c1-7-5-8-3-2-4-9(12)10(8)11-6-7/h2-5,11-12H,6H2,1H3

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)=80.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.204 g/mol  logS: -1.46456  SlogP: 2.221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048357  Sterimol/B1: 2.70322  Sterimol/B2: 2.89763  Sterimol/B3: 3.88629
  Sterimol/B4: 4.3769  Sterimol/L: 10.9765 
 
 Surface and Volume Properties
  Accessible surface: 356.658  Positive charged surface: 240.266  Negative charged surface: 116.391  Volume: 164.625
  Hydrophobic surface: 271.38  Hydrophilic surface: 85.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.