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


PUBCHEM-ZINC06096050

 MMsINC code: MMs03542148
Type: Neutral
Formula: C28H29NO3
SMILES:   O1c2cc(O)ccc2C=C(C1c1ccc(OCCN2CCCCC2)cc1)c1ccccc1
InChI:   InChI=1/C28H29NO3/c30-24-12-9-23-19-26(21-7-3-1-4-8-21)28(32-27(23)20-24)22-10-13-25(14-11-22)31-18-17-29-15-5-2-6-16-29/h1,3-4,7-14,19-20,28,30H,2,5-6,15-18H2/t28-/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)=131.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.544 g/mol  logS: -5.94934  SlogP: 6.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644077  Sterimol/B1: 2.46062  Sterimol/B2: 3.61864  Sterimol/B3: 3.96777
  Sterimol/B4: 11.6215  Sterimol/L: 18.6163 
 
 Surface and Volume Properties
  Accessible surface: 734.192  Positive charged surface: 500.663  Negative charged surface: 233.529  Volume: 430.625
  Hydrophobic surface: 665.276  Hydrophilic surface: 68.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03542149
PUBCHEM-ZINC06096050