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


NCID-ZINC01650800

 MMsINC code: MMs02290410
Type: Neutral
Formula: C20H22O5
SMILES:   O1c2cc(OC)ccc2C2Oc3c(C2C1(C)C)c(C)c(O)c(OC)c3
InChI:   InChI=1/C20H22O5/c1-10-16-14(9-15(23-5)18(10)21)24-19-12-7-6-11(22-4)8-13(12)25-20(2,3)17(16)19/h6-9,17,19,21H,1-5H3/t17-,19+/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)=165.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.391 g/mol  logS: -4.01451  SlogP: 4.20162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056266  Sterimol/B1: 2.32092  Sterimol/B2: 2.92756  Sterimol/B3: 4.64228
  Sterimol/B4: 7.60161  Sterimol/L: 16.8042 
 
 Surface and Volume Properties
  Accessible surface: 562.054  Positive charged surface: 405.461  Negative charged surface: 156.593  Volume: 322.375
  Hydrophobic surface: 456.612  Hydrophilic surface: 105.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.