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


IFLAB-ZINC03865969

 MMsINC code: MMs02005816
Type: Neutral
Formula: C12H25NO2
SMILES:   O(CC(O)CN)C1CC(CC(C1)C)(C)C
InChI:   InChI=1/C12H25NO2/c1-9-4-11(6-12(2,3)5-9)15-8-10(14)7-13/h9-11,14H,4-8,13H2,1-3H3/t9-,10-,11-/m1/s1

Download   format file 
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)=69.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.337 g/mol  logS: -2.2388  SlogP: 1.5374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157016  Sterimol/B1: 2.23316  Sterimol/B2: 2.94787  Sterimol/B3: 4.50538
  Sterimol/B4: 7.33333  Sterimol/L: 13.0534 
 
 Surface and Volume Properties
  Accessible surface: 454.829  Positive charged surface: 365.368  Negative charged surface: 89.4608  Volume: 236.25
  Hydrophobic surface: 305.129  Hydrophilic surface: 149.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02005817
IFLAB-ZINC03865969