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


CHEMBRIDGE-ZINC04320488

 MMsINC code: MMs00768293
Type: Neutral
Formula: C18H35NO2
SMILES:   O(CC(O)CNC1CCCC1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C18H35NO2/c1-13(2)17-9-8-14(3)10-18(17)21-12-16(20)11-19-15-6-4-5-7-15/h13-20H,4-12H2,1-3H3/t14-,16-,17-,18-/m1/s1

Download   format file 
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)=79.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.483 g/mol  logS: -3.47207  SlogP: 3.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687208  Sterimol/B1: 2.48034  Sterimol/B2: 2.65969  Sterimol/B3: 4.31046
  Sterimol/B4: 7.68312  Sterimol/L: 16.1831 
 
 Surface and Volume Properties
  Accessible surface: 588.407  Positive charged surface: 465.271  Negative charged surface: 123.136  Volume: 334
  Hydrophobic surface: 501.991  Hydrophilic surface: 86.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00768294
CHEMBRIDGE-ZINC04320488