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


ENAMINE-ZINC02664707

 MMsINC code: MMs01284503
Type: Neutral
Formula: C22H29NO5
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(OC(=O)C12CC3(O)CC(C1)CC(C2)C3)C
InChI:   InChI=1/C22H29NO5/c1-14(19(24)23-12-15-3-5-18(27-2)6-4-15)28-20(25)21-8-16-7-17(9-21)11-22(26,10-16)13-21/h3-6,14,16-17,26H,7-13H2,1-2H3,(H,23,24)/t14-,16-,17+,21+,22-/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)=82.0711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.476 g/mol  logS: -3.86852  SlogP: 2.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538692  Sterimol/B1: 2.35615  Sterimol/B2: 2.37555  Sterimol/B3: 5.37913
  Sterimol/B4: 5.90638  Sterimol/L: 20.5946 
 
 Surface and Volume Properties
  Accessible surface: 668.963  Positive charged surface: 483.486  Negative charged surface: 185.478  Volume: 373.625
  Hydrophobic surface: 531.337  Hydrophilic surface: 137.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.