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


NCID-ZINC01649956

 MMsINC code: MMs02289786
Type: Tautomer
Formula: C19H26O3
SMILES:   O=C(C/C(=C(/O)\C(C)(C)C)/C(=O)C(C)(C)C)c1ccccc1
InChI:   InChI=1/C19H26O3/c1-18(2,3)16(21)14(17(22)19(4,5)6)12-15(20)13-10-8-7-9-11-13/h7-11,21H,12H2,1-6H3/b16-14+

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)=140.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.414 g/mol  logS: -3.31789  SlogP: 4.7328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149962  Sterimol/B1: 2.22249  Sterimol/B2: 3.01824  Sterimol/B3: 4.83367
  Sterimol/B4: 7.58996  Sterimol/L: 14.5482 
 
 Surface and Volume Properties
  Accessible surface: 539.021  Positive charged surface: 324.428  Negative charged surface: 214.593  Volume: 315.75
  Hydrophobic surface: 392.668  Hydrophilic surface: 146.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02289784
NCID-ZINC01649956