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


PUBCHEM-ZINC06017665

 MMsINC code: MMs03493514
Type: Neutral
Formula: C20H16O7
SMILES:   O1C2Oc3c(C2CC1)c(O)c1c(c3)C(=O)c2c(C1=O)c(OC)cc(OC)c2
InChI:   InChI=1/C20H16O7/c1-24-8-5-10-15(12(6-8)25-2)19(23)16-11(17(10)21)7-13-14(18(16)22)9-3-4-26-20(9)27-13/h5-7,9,20,22H,3-4H2,1-2H3/t9-,20+/m0/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)=119.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.341 g/mol  logS: -4.1066  SlogP: 2.4072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303349  Sterimol/B1: 3.37711  Sterimol/B2: 3.41667  Sterimol/B3: 3.68053
  Sterimol/B4: 6.56315  Sterimol/L: 17.7199 
 
 Surface and Volume Properties
  Accessible surface: 574.303  Positive charged surface: 424.174  Negative charged surface: 150.128  Volume: 317.125
  Hydrophobic surface: 421.587  Hydrophilic surface: 152.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.