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


OTAVA-ZINC01903841

 MMsINC code: MMs02565294
Type: Neutral
Formula: C25H27NO5S
SMILES:   s1cc(-c2ccc(OC)cc2)c(C(OCC)=O)c1NC(=O)CCCOc1cc(ccc1)C
InChI:   InChI=1/C25H27NO5S/c1-4-30-25(28)23-21(18-10-12-19(29-3)13-11-18)16-32-24(23)26-22(27)9-6-14-31-20-8-5-7-17(2)15-20/h5,7-8,10-13,15-16H,4,6,9,14H2,1-3H3,(H,26,27)

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)=108.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.559 g/mol  logS: -7.14001  SlogP: 5.70652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217479  Sterimol/B1: 2.12537  Sterimol/B2: 2.50364  Sterimol/B3: 5.00631
  Sterimol/B4: 9.13104  Sterimol/L: 25.274 
 
 Surface and Volume Properties
  Accessible surface: 800.501  Positive charged surface: 513.817  Negative charged surface: 286.684  Volume: 434.625
  Hydrophobic surface: 700.888  Hydrophilic surface: 99.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.