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


ASINEX-ZINC01834980

 MMsINC code: MMs00258966
Type: Neutral
Formula: C14H21NO3
SMILES:   o1cccc1\C=C\C(OCCN(C(C)(C)C)C)=O
InChI:   InChI=1/C14H21NO3/c1-14(2,3)15(4)9-11-18-13(16)8-7-12-6-5-10-17-12/h5-8,10H,9,11H2,1-4H3/b8-7+

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)=58.2118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.90352  SlogP: 2.5663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438589  Sterimol/B1: 2.49913  Sterimol/B2: 2.73523  Sterimol/B3: 4.61505
  Sterimol/B4: 5.67829  Sterimol/L: 16.882 
 
 Surface and Volume Properties
  Accessible surface: 520.68  Positive charged surface: 331.634  Negative charged surface: 189.046  Volume: 260.5
  Hydrophobic surface: 425.475  Hydrophilic surface: 95.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00258967
ASINEX-ZINC01834980