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


PUBCHEM-ZINC02572710

 MMsINC code: MMs02903168
Type: Neutral
Formula: C16H29NO5
SMILES:   O(C(C)(C)C)C(=O)NC(CC1CCCCC1)C(O)CC(O)=O
InChI:   InChI=1/C16H29NO5/c1-16(2,3)22-15(21)17-12(13(18)10-14(19)20)9-11-7-5-4-6-8-11/h11-13,18H,4-10H2,1-3H3,(H,17,21)(H,19,20)/t12-,13+/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)=37.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.41 g/mol  logS: -3.49982  SlogP: 2.6857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116534  Sterimol/B1: 3.68854  Sterimol/B2: 3.86581  Sterimol/B3: 4.31577
  Sterimol/B4: 7.40576  Sterimol/L: 13.6352 
 
 Surface and Volume Properties
  Accessible surface: 571.896  Positive charged surface: 414.367  Negative charged surface: 157.529  Volume: 311.625
  Hydrophobic surface: 366.835  Hydrophilic surface: 205.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02903169
PUBCHEM-ZINC02572710