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


NCID-ZINC06003658

 MMsINC code: MMs02515034
Type: Neutral
Formula: C33H30N2O5
SMILES:   O(c1cc(ccc1)\C=C\C(=O)NCc1ccc(cc1)C(=O)NC(Cc1ccccc1)C(OC)=O)
c1ccccc1
InChI:   InChI=1/C33H30N2O5/c1-39-33(38)30(22-24-9-4-2-5-10-24)35-32(37)27-18-15-26(16-19-27)23-34-31(36)20-17-25-11-8-14-29(21-25)40-28-12-6-3-7-13-28/h2-21,30H,22-23H2,1H3,(H,34,36)(H,35,37)/b20-17+/t30-/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)=131.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.612 g/mol  logS: -7.97111  SlogP: 5.58897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027707  Sterimol/B1: 1.9906  Sterimol/B2: 4.00773  Sterimol/B3: 4.03383
  Sterimol/B4: 10.8984  Sterimol/L: 26.3837 
 
 Surface and Volume Properties
  Accessible surface: 927.9  Positive charged surface: 538.106  Negative charged surface: 389.794  Volume: 524.125
  Hydrophobic surface: 809.153  Hydrophilic surface: 118.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.