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


NCID-ZINC05370997

 MMsINC code: MMs02455834
Type: Neutral
Formula: C16H29NO2
SMILES:   O(CC(C)(C)C)C(=O)NC1CC2C(CC1)CCCC2
InChI:   InChI=1/C16H29NO2/c1-16(2,3)11-19-15(18)17-14-9-8-12-6-4-5-7-13(12)10-14/h12-14H,4-11H2,1-3H3,(H,17,18)/t12-,13+,14-/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)=27.9862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.413 g/mol  logS: -4.20243  SlogP: 4.1176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070821  Sterimol/B1: 2.62193  Sterimol/B2: 3.19272  Sterimol/B3: 4.01875
  Sterimol/B4: 5.20241  Sterimol/L: 16.5273 
 
 Surface and Volume Properties
  Accessible surface: 542.025  Positive charged surface: 416.92  Negative charged surface: 125.105  Volume: 289.625
  Hydrophobic surface: 436.976  Hydrophilic surface: 105.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.