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


NCID-ZINC01555764

 MMsINC code: MMs02219394
Type: Neutral
Formula: C16H31NO3
SMILES:   OC(C(CO)(C)C)C(=O)NCCCCC1CCCCC1
InChI:   InChI=1/C16H31NO3/c1-16(2,12-18)14(19)15(20)17-11-7-6-10-13-8-4-3-5-9-13/h13-14,18-19H,3-12H2,1-2H3,(H,17,20)/t14-/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)=48.3511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.428 g/mol  logS: -3.99682  SlogP: 2.2326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454691  Sterimol/B1: 2.58386  Sterimol/B2: 3.41404  Sterimol/B3: 4.4549
  Sterimol/B4: 4.89107  Sterimol/L: 17.9388 
 
 Surface and Volume Properties
  Accessible surface: 571.63  Positive charged surface: 445.263  Negative charged surface: 126.368  Volume: 305.75
  Hydrophobic surface: 429.012  Hydrophilic surface: 142.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.