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


CHEMBRIDGE-ZINC04845296

 MMsINC code: MMs00801659
Type: Neutral
Formula: C16H25NO
SMILES:   O(CCN1CCCC1)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C16H25NO/c1-3-14(2)15-6-8-16(9-7-15)18-13-12-17-10-4-5-11-17/h6-9,14H,3-5,10-13H2,1-2H3/t14-/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)=56.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -3.90511  SlogP: 3.6747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621178  Sterimol/B1: 2.96925  Sterimol/B2: 3.39177  Sterimol/B3: 4.33911
  Sterimol/B4: 4.37307  Sterimol/L: 17.1492 
 
 Surface and Volume Properties
  Accessible surface: 536.858  Positive charged surface: 409.752  Negative charged surface: 127.106  Volume: 278.125
  Hydrophobic surface: 490.082  Hydrophilic surface: 46.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00801660
CHEMBRIDGE-ZINC04845296