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


ENAMINE-ZINC06063948

 MMsINC code: MMs01652536
Type: Neutral
Formula: C22H29NO4
SMILES:   O(C)c1ccc(cc1)CCNC(=O)COC(=O)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H29NO4/c1-26-19-4-2-15(3-5-19)6-7-23-20(24)14-27-21(25)22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,16-18H,6-14H2,1H3,(H,23,24)/t16-,17+,18-,22-

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)=79.7876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -5.4489  SlogP: 3.11347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417225  Sterimol/B1: 2.29134  Sterimol/B2: 3.41102  Sterimol/B3: 4.33745
  Sterimol/B4: 6.07477  Sterimol/L: 21.1456 
 
 Surface and Volume Properties
  Accessible surface: 676.283  Positive charged surface: 507.494  Negative charged surface: 168.789  Volume: 364.625
  Hydrophobic surface: 587.378  Hydrophilic surface: 88.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.