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


AURORAFEINCHEMIE-ZINC02095078

 MMsINC code: MMs00449610
Type: Neutral
Formula: C16H31NO4
SMILES:   O1CCC(CC1(C)C)C(O)(CC(OCCCN(C)C)=O)C
InChI:   InChI=1/C16H31NO4/c1-15(2)11-13(7-10-21-15)16(3,19)12-14(18)20-9-6-8-17(4)5/h13,19H,6-12H2,1-5H3/t13-,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)=70.9673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.427 g/mol  logS: -1.53073  SlogP: 1.8276  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.080159  Sterimol/B1: 2.48323  Sterimol/B2: 3.08116  Sterimol/B3: 5.09717
  Sterimol/B4: 7.7048  Sterimol/L: 17.4948 
 
 Surface and Volume Properties
  Accessible surface: 581.889  Positive charged surface: 474.001  Negative charged surface: 107.888  Volume: 317.25
  Hydrophobic surface: 469.159  Hydrophilic surface: 112.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00449611
AURORAFEINCHEMIE-ZINC02095078