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


CHEMDIV-ZINC04563662

 MMsINC code: MMs00937522
Type: Neutral
Formula: C21H23NO7
SMILES:   O(CC)c1cccc(C2N(C)C(=O)c3c(cc(OC)c(OC)c3)C2C(O)=O)c1O
InChI:   InChI=1/C21H23NO7/c1-5-29-14-8-6-7-11(19(14)23)18-17(21(25)26)12-9-15(27-3)16(28-4)10-13(12)20(24)22(18)2/h6-10,17-18,23H,5H2,1-4H3,(H,25,26)/t17-,18-/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)=134.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.415 g/mol  logS: -3.36359  SlogP: 2.8987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262059  Sterimol/B1: 3.77055  Sterimol/B2: 4.91789  Sterimol/B3: 6.204
  Sterimol/B4: 7.65362  Sterimol/L: 15.955 
 
 Surface and Volume Properties
  Accessible surface: 636.422  Positive charged surface: 487.708  Negative charged surface: 148.714  Volume: 363.625
  Hydrophobic surface: 472.83  Hydrophilic surface: 163.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs00937523
CHEMDIV-ZINC04563662