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


APOLLO-ZINC03122431

 MMsINC code: MMs00055867
Type: Neutral
Formula: C12H17NO
SMILES:   O(C)c1ccc(cc1)C1NCCCC1
InChI:   InChI=1/C12H17NO/c1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12/h5-8,12-13H,2-4,9H2,1H3/t12-/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)=36.9072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -1.92991  SlogP: 2.6053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813534  Sterimol/B1: 2.38382  Sterimol/B2: 3.2294  Sterimol/B3: 3.44775
  Sterimol/B4: 4.82389  Sterimol/L: 13.9529 
 
 Surface and Volume Properties
  Accessible surface: 419.13  Positive charged surface: 316.171  Negative charged surface: 102.958  Volume: 205.375
  Hydrophobic surface: 392.011  Hydrophilic surface: 27.119
 
 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


MMs00055868
APOLLO-ZINC03122431