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


IFLAB-ZINC04320507

 MMsINC code: MMs02041158
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CC(O)CNC1CCCC1)c1ccccc1C(CC)C
InChI:   InChI=1/C18H29NO2/c1-3-14(2)17-10-6-7-11-18(17)21-13-16(20)12-19-15-8-4-5-9-15/h6-7,10-11,14-16,19-20H,3-5,8-9,12-13H2,1-2H3/t14-,16-/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)=70.5208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -3.66171  SlogP: 3.472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507302  Sterimol/B1: 1.969  Sterimol/B2: 2.93062  Sterimol/B3: 4.51993
  Sterimol/B4: 8.82241  Sterimol/L: 16.6493 
 
 Surface and Volume Properties
  Accessible surface: 607.57  Positive charged surface: 448.222  Negative charged surface: 159.348  Volume: 320.375
  Hydrophobic surface: 512.122  Hydrophilic surface: 95.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02041159
IFLAB-ZINC04320507