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


PUBCHEM-ZINC02018646

 MMsINC code: MMs02854258
Type: Neutral
Formula: C11H15NO
SMILES:   O(C)c1ccc(cc1)C1CCC1N
InChI:   InChI=1/C11H15NO/c1-13-9-4-2-8(3-5-9)10-6-7-11(10)12/h2-5,10-11H,6-7,12H2,1H3/t10-,11+/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)=62.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.58859  SlogP: 1.8999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100236  Sterimol/B1: 2.82868  Sterimol/B2: 3.34331  Sterimol/B3: 4.06003
  Sterimol/B4: 4.75515  Sterimol/L: 12.8423 
 
 Surface and Volume Properties
  Accessible surface: 401.769  Positive charged surface: 199.987  Negative charged surface: 86.4082  Volume: 189.125
  Hydrophobic surface: 328.2  Hydrophilic surface: 73.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02854259
PUBCHEM-ZINC02018646