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


IBS-ZINC04042174

 MMsINC code: MMs01877102
Type: Neutral
Formula: C18H23NO7
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)Nc1ccccc1O)(C)C
InChI:   InChI=1/C18H23NO7/c1-17(2)23-11-12(24-17)14-16(26-18(3,4)25-14)22-13(11)15(21)19-9-7-5-6-8-10(9)20/h5-8,11-14,16,20H,1-4H3,(H,19,21)/t11-,12+,13+,14-,16-/m1/s1

Download   format file 
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)=112.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.382 g/mol  logS: -3.68623  SlogP: 1.7272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1165  Sterimol/B1: 2.09217  Sterimol/B2: 2.53739  Sterimol/B3: 5.30886
  Sterimol/B4: 7.97412  Sterimol/L: 16.5091 
 
 Surface and Volume Properties
  Accessible surface: 587.726  Positive charged surface: 369.478  Negative charged surface: 218.247  Volume: 329.625
  Hydrophobic surface: 384.742  Hydrophilic surface: 202.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.