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


NCID-ZINC05808583

 MMsINC code: MMs02498630
Type: Neutral
Formula: C20H14O8
SMILES:   O1C(C2C(C(OC2=O)c2cc3OCOc3cc2)C1=O)c1cc2OCOc2cc1
InChI:   InChI=1/C20H14O8/c21-19-15-16(18(28-19)10-2-4-12-14(6-10)26-8-24-12)20(22)27-17(15)9-1-3-11-13(5-9)25-7-23-11/h1-6,15-18H,7-8H2/t15-,16-,17+,18+/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)=68.0508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.324 g/mol  logS: -3.66352  SlogP: 2.4634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798993  Sterimol/B1: 2.69386  Sterimol/B2: 3.13291  Sterimol/B3: 4.57623
  Sterimol/B4: 5.41862  Sterimol/L: 18.9548 
 
 Surface and Volume Properties
  Accessible surface: 578.073  Positive charged surface: 346.868  Negative charged surface: 231.205  Volume: 318.5
  Hydrophobic surface: 354.73  Hydrophilic surface: 223.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.