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


CHEMBRIDGE-ZINC04978538

 MMsINC code: MMs00817230
Type: Neutral
Formula: C18H27NO
SMILES:   O(CCN(CC=C)CC=C)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C18H27NO/c1-5-12-19(13-6-2)14-15-20-18-10-8-17(9-11-18)16(4)7-3/h5-6,8-11,16H,1-2,7,12-15H2,3-4H3/t16-/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)=72.2071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.42 g/mol  logS: -4.34519  SlogP: 4.2529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602546  Sterimol/B1: 3.48038  Sterimol/B2: 4.33122  Sterimol/B3: 4.39613
  Sterimol/B4: 4.48204  Sterimol/L: 17.6811 
 
 Surface and Volume Properties
  Accessible surface: 585.596  Positive charged surface: 400.017  Negative charged surface: 185.58  Volume: 313.5
  Hydrophobic surface: 444.957  Hydrophilic surface: 140.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00817231
CHEMBRIDGE-ZINC04978538