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


ENAMINE-ZINC03390709

 MMsINC code: MMs01413301
Type: Neutral
Formula: C18H31NO2
SMILES:   O(CC(O)CNC(CCC(C)C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C18H31NO2/c1-13(2)6-7-16(5)19-11-17(20)12-21-18-9-14(3)8-15(4)10-18/h8-10,13,16-17,19-20H,6-7,11-12H2,1-5H3/t16-,17-/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)=62.4753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.451 g/mol  logS: -4.34935  SlogP: 3.45744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647773  Sterimol/B1: 2.43662  Sterimol/B2: 3.12805  Sterimol/B3: 5.67348
  Sterimol/B4: 6.24644  Sterimol/L: 18.3147 
 
 Surface and Volume Properties
  Accessible surface: 635.91  Positive charged surface: 450.967  Negative charged surface: 184.942  Volume: 329.125
  Hydrophobic surface: 517.244  Hydrophilic surface: 118.666
 
 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


MMs01413302
ENAMINE-ZINC03390709