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


CHEMBLOCK-ZINC04710754

 MMsINC code: MMs00572375
Type: Neutral
Formula: C9H13NO
SMILES:   Oc1ccc(cc1NCC)C
InChI:   InChI=1/C9H13NO/c1-3-10-8-6-7(2)4-5-9(8)11/h4-6,10-11H,3H2,1-2H3

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)=36.7151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.209 g/mol  logS: -1.62052  SlogP: 2.13242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347822  Sterimol/B1: 2.41547  Sterimol/B2: 2.42072  Sterimol/B3: 3.53118
  Sterimol/B4: 5.27072  Sterimol/L: 10.9445 
 
 Surface and Volume Properties
  Accessible surface: 369.594  Positive charged surface: 251.96  Negative charged surface: 117.634  Volume: 163.25
  Hydrophobic surface: 283.662  Hydrophilic surface: 85.932
 
 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.