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


CHEMBRIDGE-ZINC04988900

 MMsINC code: MMs00820995
Type: Ionized
Formula: C16H32NO2+
SMILES:   OC(C[NH+](CC(O)C)C\C=C(\CCC=C(C)C)/C)C
InChI:   InChI=1/C16H31NO2/c1-13(2)7-6-8-14(3)9-10-17(11-15(4)18)12-16(5)19/h7,9,15-16,18-19H,6,8,10-12H2,1-5H3/p+1/b14-9+/t15-,16-/m0/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)=38.2106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.437 g/mol  logS: -2.72427  SlogP: 1.3256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973189  Sterimol/B1: 2.21469  Sterimol/B2: 3.2377  Sterimol/B3: 5.62112
  Sterimol/B4: 6.86528  Sterimol/L: 16.4295 
 
 Surface and Volume Properties
  Accessible surface: 585.36  Positive charged surface: 446.052  Negative charged surface: 139.308  Volume: 317.5
  Hydrophobic surface: 447.339  Hydrophilic surface: 138.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00820994
CHEMBRIDGE-ZINC04988900