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


PUBCHEM-ZINC03759756

 MMsINC code: MMs03072929
Type: Neutral
Formula: C26H29NO4
SMILES:   O(CC)c1ccc(cc1OC)C(N1CCC(CC1)C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C26H29NO4/c1-3-31-23-12-11-20(17-24(23)30-2)25(27-15-13-19(14-16-27)26(28)29)22-10-6-8-18-7-4-5-9-21(18)22/h4-12,17,19,25H,3,13-16H2,1-2H3,(H,28,29)/t25-/m1/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)=120.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.521 g/mol  logS: -5.63478  SlogP: 5.2286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231383  Sterimol/B1: 2.81677  Sterimol/B2: 3.77777  Sterimol/B3: 6.26376
  Sterimol/B4: 11.2121  Sterimol/L: 16.3618 
 
 Surface and Volume Properties
  Accessible surface: 699.059  Positive charged surface: 476.125  Negative charged surface: 212.655  Volume: 414.75
  Hydrophobic surface: 571.374  Hydrophilic surface: 127.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.