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


PUBCHEM-ZINC03705471

 MMsINC code: MMs03051283
Type: Neutral
Formula: C13H21NO
SMILES:   O(CC)c1ccc(cc1C(C)C)C(N)C
InChI:   InChI=1/C13H21NO/c1-5-15-13-7-6-11(10(4)14)8-12(13)9(2)3/h6-10H,5,14H2,1-4H3/t10-/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)=43.6539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -2.94551  SlogP: 3.3239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121409  Sterimol/B1: 2.47919  Sterimol/B2: 3.43383  Sterimol/B3: 3.80766
  Sterimol/B4: 6.96627  Sterimol/L: 12.8675 
 
 Surface and Volume Properties
  Accessible surface: 467.138  Positive charged surface: 338.419  Negative charged surface: 128.719  Volume: 232.5
  Hydrophobic surface: 331.335  Hydrophilic surface: 135.803
 
 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


MMs03051284
PUBCHEM-ZINC03705471