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


NCID-ZINC04777631

 MMsINC code: MMs02404852
Type: Neutral
Formula: C13H16O5
SMILES:   O(C)c1cc2c(CC(C(O)=O)C(CO)C2O)cc1
InChI:   InChI=1/C13H16O5/c1-18-8-3-2-7-4-10(13(16)17)11(6-14)12(15)9(7)5-8/h2-3,5,10-12,14-15H,4,6H2,1H3,(H,16,17)/t10-,11+,12-/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)=45.6289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.266 g/mol  logS: -1.01626  SlogP: 0.68947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053812  Sterimol/B1: 2.98312  Sterimol/B2: 3.15009  Sterimol/B3: 3.95012
  Sterimol/B4: 4.50098  Sterimol/L: 14.0414 
 
 Surface and Volume Properties
  Accessible surface: 452.489  Positive charged surface: 322.395  Negative charged surface: 130.094  Volume: 230
  Hydrophobic surface: 276.484  Hydrophilic surface: 176.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02404853
NCID-ZINC04777631