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


NCID-ZINC01661399

 MMsINC code: MMs02298515
Type: Neutral
Formula: C14H22O5
SMILES:   O=C1CCCC(C(C(OCC)=O)C(OCC)=O)C1C
InChI:   InChI=1/C14H22O5/c1-4-18-13(16)12(14(17)19-5-2)10-7-6-8-11(15)9(10)3/h9-10,12H,4-8H2,1-3H3/t9-,10+/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)=43.1824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.325 g/mol  logS: -2.0569  SlogP: 1.7341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191086  Sterimol/B1: 2.41201  Sterimol/B2: 3.77005  Sterimol/B3: 4.695
  Sterimol/B4: 8.01892  Sterimol/L: 13.1006 
 
 Surface and Volume Properties
  Accessible surface: 507.295  Positive charged surface: 366.633  Negative charged surface: 140.662  Volume: 264.125
  Hydrophobic surface: 369.084  Hydrophilic surface: 138.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.