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


NCID-ZINC01586190

 MMsINC code: MMs02242397
Type: Neutral
Formula: C21H18O3
SMILES:   O1C(=C\C(=C(\C(=O)c2ccccc2)/C=O)\C1(C)C)c1ccccc1
InChI:   InChI=1/C21H18O3/c1-21(2)18(13-19(24-21)15-9-5-3-6-10-15)17(14-22)20(23)16-11-7-4-8-12-16/h3-14H,1-2H3/b18-17+

Download   format file 
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)=104.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.372 g/mol  logS: -5.41073  SlogP: 4.2147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0998594  Sterimol/B1: 2.3136  Sterimol/B2: 2.97951  Sterimol/B3: 5.04175
  Sterimol/B4: 8.58824  Sterimol/L: 15.4534 
 
 Surface and Volume Properties
  Accessible surface: 567.063  Positive charged surface: 297.031  Negative charged surface: 270.031  Volume: 317.5
  Hydrophobic surface: 459.817  Hydrophilic surface: 107.246
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.