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


ENAMINE-ZINC04979205

 MMsINC code: MMs01571234
Type: Neutral
Formula: C19H26O5
SMILES:   o1cccc1\C=C\C(OCC(OC1CC(CCC1C(C)C)C)=O)=O
InChI:   InChI=1/C19H26O5/c1-13(2)16-8-6-14(3)11-17(16)24-19(21)12-23-18(20)9-7-15-5-4-10-22-15/h4-5,7,9-10,13-14,16-17H,6,8,11-12H2,1-3H3/b9-7+/t14-,16-,17-/m1/s1

Download   format file 
Drug Similarity  |  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)=69.2495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.412 g/mol  logS: -5.65074  SlogP: 3.84  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0600275  Sterimol/B1: 2.33254  Sterimol/B2: 3.09956  Sterimol/B3: 4.34684
  Sterimol/B4: 7.84467  Sterimol/L: 18.7122 
 
 Surface and Volume Properties
  Accessible surface: 615.926  Positive charged surface: 380.055  Negative charged surface: 235.871  Volume: 333.5
  Hydrophobic surface: 492.555  Hydrophilic surface: 123.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.