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


OTAVA-ZINC06163079

 MMsINC code: MMs02608116
Type: Neutral
Formula: C25H31NO7
SMILES:   O(CC)c1cc(ccc1OCC)\C=C\C(OCC(=O)NCCc1cc(OC)c(OC)cc1)=O
InChI:   InChI=1/C25H31NO7/c1-5-31-21-11-8-18(16-23(21)32-6-2)9-12-25(28)33-17-24(27)26-14-13-19-7-10-20(29-3)22(15-19)30-4/h7-12,15-16H,5-6,13-14,17H2,1-4H3,(H,26,27)/b12-9+

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)=129.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.523 g/mol  logS: -5.13031  SlogP: 3.41647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286294  Sterimol/B1: 2.56641  Sterimol/B2: 4.11656  Sterimol/B3: 5.43045
  Sterimol/B4: 9.3258  Sterimol/L: 25.5539 
 
 Surface and Volume Properties
  Accessible surface: 860.988  Positive charged surface: 619.992  Negative charged surface: 240.996  Volume: 447.75
  Hydrophobic surface: 687.311  Hydrophilic surface: 173.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.