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


ASINEX-ZINC04511522

 MMsINC code: MMs00346120
Type: Neutral
Formula: C22H25NO7
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(NC(=O)C)C1Oc1ccc(OC)cc1
InChI:   InChI=1/C22H25NO7/c1-13(24)23-18-19(25)20-17(12-27-21(30-20)14-6-4-3-5-7-14)29-22(18)28-16-10-8-15(26-2)9-11-16/h3-11,17-22,25H,12H2,1-2H3,(H,23,24)/t17-,18+,19+,20+,21+,22+/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)=121.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.442 g/mol  logS: -3.71799  SlogP: 1.8742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135609  Sterimol/B1: 2.56348  Sterimol/B2: 3.41388  Sterimol/B3: 6.70237
  Sterimol/B4: 7.70765  Sterimol/L: 17.53 
 
 Surface and Volume Properties
  Accessible surface: 643.669  Positive charged surface: 444.519  Negative charged surface: 199.15  Volume: 381.5
  Hydrophobic surface: 544.555  Hydrophilic surface: 99.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.