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


ENAMINE-ZINC05213213

 MMsINC code: MMs01599089
Type: Neutral
Formula: C21H23NO7
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1cc(OCC)c(OC)cc1)C
InChI:   InChI=1/C21H23NO7/c1-4-26-19-10-15(6-8-16(19)25-3)21(24)29-13(2)20(23)22-11-14-5-7-17-18(9-14)28-12-27-17/h5-10,13H,4,11-12H2,1-3H3,(H,22,23)/t13-/m0/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)=99.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.415 g/mol  logS: -4.41736  SlogP: 2.9507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352671  Sterimol/B1: 2.54472  Sterimol/B2: 3.34644  Sterimol/B3: 4.32748
  Sterimol/B4: 8.2944  Sterimol/L: 20.943 
 
 Surface and Volume Properties
  Accessible surface: 716.296  Positive charged surface: 493  Negative charged surface: 223.296  Volume: 374.5
  Hydrophobic surface: 526.161  Hydrophilic surface: 190.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.