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


PUBCHEM-ZINC03705450

 MMsINC code: MMs03051245
Type: Neutral
Formula: C13H21NO
SMILES:   O(C)c1ccc(cc1C(N)C)C(CC)C
InChI:   InChI=1/C13H21NO/c1-5-9(2)11-6-7-13(15-4)12(8-11)10(3)14/h6-10H,5,14H2,1-4H3/t9-,10+/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)=45.5962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -3.44697  SlogP: 3.3239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119792  Sterimol/B1: 2.54398  Sterimol/B2: 4.46598  Sterimol/B3: 4.67243
  Sterimol/B4: 4.97313  Sterimol/L: 12.5236 
 
 Surface and Volume Properties
  Accessible surface: 461.252  Positive charged surface: 352.236  Negative charged surface: 109.016  Volume: 230.75
  Hydrophobic surface: 341.784  Hydrophilic surface: 119.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03051246
PUBCHEM-ZINC03705450