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


PUBCHEM-ZINC05140325

 MMsINC code: MMs03212069
Type: Neutral
Formula: C10H15NO
SMILES:   OC(C)c1cccc(CC)c1N
InChI:   InChI=1/C10H15NO/c1-3-8-5-4-6-9(7(2)12)10(8)11/h4-7,12H,3,11H2,1-2H3/t7-/m0/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)=46.9773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.87968  SlogP: 1.97997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119261  Sterimol/B1: 2.31412  Sterimol/B2: 2.79477  Sterimol/B3: 3.57644
  Sterimol/B4: 5.75287  Sterimol/L: 10.7679 
 
 Surface and Volume Properties
  Accessible surface: 366.73  Positive charged surface: 239.231  Negative charged surface: 127.499  Volume: 178
  Hydrophobic surface: 248.506  Hydrophilic surface: 118.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.