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


NCID-ZINC05217452

 MMsINC code: MMs02449831
Type: Neutral
Formula: C20H18O6
SMILES:   O(C(=O)C)C1C2C(CCC1)C(=O)c1c(C2=O)c(O)c2c(cccc2)c1O
InChI:   InChI=1/C20H18O6/c1-9(21)26-13-8-4-7-12-14(13)20(25)16-15(19(12)24)17(22)10-5-2-3-6-11(10)18(16)23/h2-3,5-6,12-14,22-23H,4,7-8H2,1H3/t12-,13+,14+/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)=88.0029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.358 g/mol  logS: -3.98016  SlogP: 2.978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328671  Sterimol/B1: 2.10618  Sterimol/B2: 2.42764  Sterimol/B3: 3.49778
  Sterimol/B4: 8.58424  Sterimol/L: 15.1876 
 
 Surface and Volume Properties
  Accessible surface: 558.007  Positive charged surface: 348.089  Negative charged surface: 199.388  Volume: 317.125
  Hydrophobic surface: 410.14  Hydrophilic surface: 147.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.