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


CHEMDIV-ZINC06727429

 MMsINC code: MMs01002542
Type: Neutral
Formula: C21H27NO6
SMILES:   O1c2cc(C(=O)C)c(NC(=O)CCC(OC3CC(C)C(CC3)C)=O)cc2OC1
InChI:   InChI=1/C21H27NO6/c1-12-4-5-15(8-13(12)2)28-21(25)7-6-20(24)22-17-10-19-18(26-11-27-19)9-16(17)14(3)23/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,22,24)/t12-,13+,15+/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)=92.4104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.448 g/mol  logS: -4.52793  SlogP: 3.7045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0266583  Sterimol/B1: 2.30049  Sterimol/B2: 4.95243  Sterimol/B3: 5.27121
  Sterimol/B4: 5.57745  Sterimol/L: 19.7866 
 
 Surface and Volume Properties
  Accessible surface: 682.805  Positive charged surface: 472.531  Negative charged surface: 210.275  Volume: 369.5
  Hydrophobic surface: 495.435  Hydrophilic surface: 187.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.