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


PUBCHEM-ZINC01912784

 MMsINC code: MMs02829616
Type: Neutral
Formula: C23H25NO3
SMILES:   O(CCC)c1ccc(cc1)\C=C(/C#N)\C(Oc1ccc(cc1)C(C)(C)C)=O
InChI:   InChI=1/C23H25NO3/c1-5-14-26-20-10-6-17(7-11-20)15-18(16-24)22(25)27-21-12-8-19(9-13-21)23(2,3)4/h6-13,15H,5,14H2,1-4H3/b18-15+

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)=116.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -6.99066  SlogP: 5.28548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274  Sterimol/B1: 2.08674  Sterimol/B2: 3.58214  Sterimol/B3: 4.20564
  Sterimol/B4: 6.66945  Sterimol/L: 22.6126 
 
 Surface and Volume Properties
  Accessible surface: 695.399  Positive charged surface: 426.847  Negative charged surface: 268.552  Volume: 373.5
  Hydrophobic surface: 524.939  Hydrophilic surface: 170.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.