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


ASINEX-ZINC04992623

 MMsINC code: MMs00424736
Type: Neutral
Formula: C11H17NO
SMILES:   O(C(C)C)c1ccc(cc1)C(N)C
InChI:   InChI=1/C11H17NO/c1-8(2)13-11-6-4-10(5-7-11)9(3)12/h4-9H,12H2,1-3H3/t9-/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)=38.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -2.08181  SlogP: 2.589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938221  Sterimol/B1: 2.47815  Sterimol/B2: 2.53754  Sterimol/B3: 4.47521
  Sterimol/B4: 5.01898  Sterimol/L: 13.0233 
 
 Surface and Volume Properties
  Accessible surface: 418.857  Positive charged surface: 291.104  Negative charged surface: 127.753  Volume: 200.75
  Hydrophobic surface: 296.283  Hydrophilic surface: 122.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00424737
ASINEX-ZINC04992623