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


PUBCHEM-ZINC03759049

 MMsINC code: MMs03072773
Type: Neutral
Formula: C23H29NO5
SMILES:   O(C)c1cccc(OC)c1C(N1CCC(CC1)C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C23H29NO5/c1-4-29-18-10-8-16(9-11-18)22(24-14-12-17(13-15-24)23(25)26)21-19(27-2)6-5-7-20(21)28-3/h5-11,17,22H,4,12-15H2,1-3H3,(H,25,26)/t22-/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)=100.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.487 g/mol  logS: -3.80728  SlogP: 4.084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277521  Sterimol/B1: 4.90484  Sterimol/B2: 5.15683  Sterimol/B3: 6.29419
  Sterimol/B4: 7.8662  Sterimol/L: 15.007 
 
 Surface and Volume Properties
  Accessible surface: 667.953  Positive charged surface: 499.265  Negative charged surface: 168.688  Volume: 391.875
  Hydrophobic surface: 545.484  Hydrophilic surface: 122.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.