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


NCID-ZINC05760354

 MMsINC code: MMs02496008
Type: Neutral
Formula: C11H16O5
SMILES:   OC1C(O)CC(=CC1O)COC(=O)\C=C/C
InChI:   InChI=1/C11H16O5/c1-2-3-10(14)16-6-7-4-8(12)11(15)9(13)5-7/h2-4,8-9,11-13,15H,5-6H2,1H3/b3-2-/t8-,9+,11-/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)=61.3551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.244 g/mol  logS: -0.76389  SlogP: -0.4815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442959  Sterimol/B1: 3.16559  Sterimol/B2: 3.20462  Sterimol/B3: 3.32101
  Sterimol/B4: 5.2691  Sterimol/L: 14.2515 
 
 Surface and Volume Properties
  Accessible surface: 452.98  Positive charged surface: 315.112  Negative charged surface: 137.867  Volume: 214.25
  Hydrophobic surface: 255.128  Hydrophilic surface: 197.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.