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


SIAL-ZINC05019424

 MMsINC code: MMs03926767
Type: Neutral
Formula: C12H19NO
SMILES:   OC(CNC(C)(C)C)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-12(2,3)13-9-11(14)10-7-5-4-6-8-10/h4-8,11,13-14H,9H2,1-3H3/t11-/m0/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)=52.0348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -1.90447  SlogP: 2.2036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116314  Sterimol/B1: 2.24562  Sterimol/B2: 2.65932  Sterimol/B3: 4.34887
  Sterimol/B4: 5.05071  Sterimol/L: 13.4034 
 
 Surface and Volume Properties
  Accessible surface: 437.853  Positive charged surface: 274.862  Negative charged surface: 162.99  Volume: 216.5
  Hydrophobic surface: 334.47  Hydrophilic surface: 103.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03926768
SIAL-ZINC05019424