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


IBS-ZINC04029592

 MMsINC code: MMs01876012
Type: Neutral
Formula: C21H30O7
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2COCc1ccc(OCC)cc1)(C)C
InChI:   InChI=1/C21H30O7/c1-6-23-14-9-7-13(8-10-14)11-22-12-15-16-17(26-20(2,3)25-16)18-19(24-15)28-21(4,5)27-18/h7-10,15-19H,6,11-12H2,1-5H3/t15-,16+,17+,18-,19-/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)=104.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.464 g/mol  logS: -4.33988  SlogP: 3.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729498  Sterimol/B1: 3.33664  Sterimol/B2: 4.71527  Sterimol/B3: 5.30542
  Sterimol/B4: 6.65265  Sterimol/L: 18.82 
 
 Surface and Volume Properties
  Accessible surface: 701.779  Positive charged surface: 484.557  Negative charged surface: 217.222  Volume: 380.125
  Hydrophobic surface: 531.536  Hydrophilic surface: 170.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.