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


PUBCHEM-ZINC03704290

 MMsINC code: MMs03050453
Type: Neutral
Formula: C11H15NO
SMILES:   Oc1cc(ccc1)C1NCC(C1)C
InChI:   InChI=1/C11H15NO/c1-8-5-11(12-7-8)9-3-2-4-10(13)6-9/h2-4,6,8,11-13H,5,7H2,1H3/t8-,11+/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)=31.8046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.51758  SlogP: 2.1582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126987  Sterimol/B1: 2.56774  Sterimol/B2: 3.34787  Sterimol/B3: 4.42115
  Sterimol/B4: 4.7097  Sterimol/L: 12.147 
 
 Surface and Volume Properties
  Accessible surface: 398.477  Positive charged surface: 285.234  Negative charged surface: 113.243  Volume: 188.5
  Hydrophobic surface: 300.155  Hydrophilic surface: 98.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03050454
PUBCHEM-ZINC03704290