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


ASINEX-ZINC04275867

 MMsINC code: MMs00322443
Type: Neutral
Formula: C21H25NO6
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1Oc1c2c(ccc1)cccc2
InChI:   InChI=1/C21H25NO6/c1-12(23)22-17-18(24)19-16(11-25-21(2,3)28-19)27-20(17)26-15-10-6-8-13-7-4-5-9-14(13)15/h4-10,16-20,24H,11H2,1-3H3,(H,22,23)/t16-,17+,18-,19+,20+/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)=118.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.432 g/mol  logS: -4.60724  SlogP: 1.9606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174982  Sterimol/B1: 2.37177  Sterimol/B2: 4.23943  Sterimol/B3: 5.50511
  Sterimol/B4: 8.17635  Sterimol/L: 15.5038 
 
 Surface and Volume Properties
  Accessible surface: 609.819  Positive charged surface: 384.002  Negative charged surface: 216.124  Volume: 361
  Hydrophobic surface: 493.36  Hydrophilic surface: 116.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.